CERC-801

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CERC-801

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drugmap

CERC-801

Check on drugmap

drugmap

CERC-801

Check on drugmap

drugmap

CERC-801

Check on drugmap

drugmap

CERC-801

Check on drugmap

drugmap

CERC-801

Check on drugmap

drugmap

CERC-801

Check on drugmap

SMILES:OCC1OC(O)C(O)C(O)C1O

InChI:InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2

InChI key:WQZGKKKJIJFFOK-UHFFFAOYSA-N

Synonyms: CHEBI:80962,beta-D-glucose, 5J5I9EB41E, FT-0773891, 2)-beta-D-mannan, WURCS=2.0/1,1,0/[a1122h-1b_1-5]/1/, Mannose,Alpha-D-glucose, Manalpha1,, alpha-Dextrose, b-d-glucose, ZINC3860903, SMR000857326, Epitope ID:141794, D-Gal, 492-61-5, SCHEMBL38935, 29696-75-1,D-gluco-hexose, CPC hydrate, (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, alpha-Mannose, D-Mannopyranoside, D-Glucopyranose, anhydrous, DTXSID5040463, 4)-beta-D-mannan, DSSTox_CID_3088, CHEBI:27857, a-D-Glucopyranose, W3F28J9G0W, D-Galactose (9CI), Galactopyranoside, beta-D-Mannose, bmse000882, Staleydex 95M, D-Glucopyranoside, AC1L2D5C, CHEBI:17925, J4R00M814D, 1rdl, Callose, AC1L97TQ, CUO87O37MT, alpha,beta-D-mannopyranose,D-mannose, UNII-CUO87O37MT, alpha-D-Mannopyranose, NCGC00159442-02, BGC,D-Glucopyranose, UNII-J4R00M814D, GUP, Galactopyranose,D-(+)-Galactose Anhydrous, CHEMBL469448, 2280-44-6, Shu-454, Echocon, b-Glucose, GTPL4650, Clearsweet 95, cerebrose, (+-)-Mannose, Mannopyranoside, D-Glc, CHEBI:28729, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, beta-D-glucopyranose, Man, Clintose L, UNII-5J5I9EB41E,Beta-D-Glucose, Meritose, alpha-D-Glc, EINECS 218-914-5, beta-1,4-Mannan, (2R,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, AI3-18440, NE16895, C00936, Glucopyranose, alpha-D-, SMR000857125, CHEMBL423707, D-glucose-ring, WQZGKKKJIJFFOK-PQMKYFCFSA-N, Glucopyranose,beta-D-Mannopyranose, CHEMBL1614854, [2)-beta-D-Manp-(1-&gt, DSSTox_GSID_23088, D-Mannopyranose, C02209, (2R,3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, glc-ring, 3h-mannose, Echovist,alpha-D-Mannose, CHEBI:28563,D-Mannose, D-Galactose, Glc, DL-Mannose, CHEBI:4167, alpha-D-Glucopyranose, (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol, beta-D-Glucopyranose, anhydrous, dl-Galactose, D-Galactopyranose, glucoside, Curdlan, WQZGKKKJIJFFOK-RWOPYEJCSA-N, SCHEMBL38300, Epitope ID:137485, D-Man, Carubinose, Glucopyranose, D-, bmse000874, AC1Q28DZ, Cartose Cerelose, SCHEMBL396651, Glucose solution, b-Dextrose, D-Mannose,(S), Shu 450, Glucose 40, (2RS,3S,4S,5S,6R)-6-(Hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol, Seminose, D-gluose, Galactose, Glucose, (beta-D)-Isomer, DSSTox_CID_2910, glucoses, MLS001335983, D-Galactopyranoside, Galactose, pure,Alpha-D-Mannose, 7296-15-3, WQZGKKKJIJFFOK-VFUOTHLCSA-N, MLS001332528, D-Glucose-2-13C, bmse000018, alpha-D-glucose, 492-62-6, Epitope ID:130701, CHEBI:4208, ZYMOSAN, 2)-beta-D-mannopyranan, alpha-D-Man, Mannopyranose, alpha-glucose, CHEBI:15903, b-D-Glucopyranose, 530-26-7, Glc-OH, D-(+)-Mannose, (1-&gt, (2S,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol, CHEBI:4139, WURCS=2.0/1,1,0/[a1122h-1a_1-5]/1/, Mannopyranose, D-, D(+)-Mannose, 7322-31-8, 10257-28-0, Meritose 200, .alpha.-D-Glucose, Staleydex 130, Epitope ID:152206, WQZGKKKJIJFFOK-QTVWNMPRSA-N, Roferose ST, Galactose, D- (8CI), D-Glcp, EINECS 208-474-2, MLS001335984, 28905-12-6, DSSTox_RID_76869, AC1Q59RC, AC1L4HD7, SCHEMBL76882, Glucodin, AC1L1LNU, Shu 454, beta-Mannose, 1rin, Gal, CHEMBL365590, (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol,Beta-D-Mannose, brain sugar, EINECS 233-595-2, 9001-37-0, .beta.-D-Glucopyranose, MLS001332527, Glucopyranoside, beta-glucose, (2S,3R,4S,5S,6R)-6-(Hydroxymethyl)tetrahydro-2H-pyran-2,3,4,5-tetraol, ZINC3830679, CHEBI:59573, beta-Dextrose, .beta.-D-Glucose, alpha-D(+)-Glucose, 99+%, anhydrous,D-glucose, UNII-W3F28J9G0W
Categories (non-exhaustive):

Similarities

Being able to identify molecules that are similar to the one we study can allow to infer some of its properties. There are several ways of measuring the similarity between molecules, by their structure, effects, pharmacological interactions etc. In the following, you can find similar molecules according to various criterions and tools that we developed. To understand the limitations of these comparisons, it is crucial to always refer to the methodology that was used to measure those similarities. Please note: This information is provided solely for informational purposes and should not be interpreted as medical advice.

To measure structural similarity, we use the Mol2vec method, which is a neural network that processes molecules and transform them into points in spaces, such that molecules with chemically related substructures are transformed into points that are close in space.

Molecule properties

Using the KGPT Deep Learning model, we predict several property of the molecule. Predictions are grouped by the dataset that was used to get those prediction. Along with each prediction, we provide a plot that shows the distribution of predicted values on the train/test/val dataset. This gives an estimate of the reliability of the model.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
2.04
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-5.21
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
-3.08
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Dehydrogenation from CyProduct BTMR1338
Enzymes: GDH/6PGL endoplasmic bifunctional protein
Reagents
pubchem

Gluconolactone

drugmap

Gluconolactone

Reduction from CyProduct BTMR1343
Enzymes: Aldo-keto reductase family 1 member B10
Reagents
pubchem

Sorbitol

pubchem

Mannitol

drugmap

Mannitol

Reactions that metabolism produce from this molecule
Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
drugmap

Heptyl-Beta-D-Glucopyranoside

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
pubchem

Arbutin

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
drugmap

Heptyl 1-Thiohexopyranoside

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
drugmap

7-O-b-D-Glucopyranosyl-a-homonojirimycin

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
pubchem

Cykazine

Hydrolysis of terminal beta-galactose BTMR0564
Enzymes: 3.2.1.23 3.2.1.23
Products
drugmap

4-formylphenyl-O-beta-Dglucopyranoside

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products

Metabolite: InChI=1S/C13H16...

Depolymerization
Enzymes: Not specified
Products
pubchem

Travert

Hydrolysis of terminal 1,4-linked alpha-D-glucose BTMR0640
Enzymes: 3.2.1.20
Products
isomerdesign

Pterocereine

Depolymerization
Enzymes: Not specified
Products
pubchem

Sucrose

drugmap

Sucrose

Depolymerization
Enzymes: Not specified
Products
drugmap

Isomaltose

Depolymerization
Enzymes: Not specified
Products

Metabolite: InChI=1S/C12H22...

Hydrolysis of terminal beta-D-glucose BTMR0641
Enzymes: 3.2.1.21 3.2.1.21
Products
pubchem

Lactitol

pubchem

Maltitol

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products

Metabolite: InChI=1S/C12H24...

Depolymerization
Enzymes: Not specified
Products
drugmap

FT-0624878

Depolymerization
Enzymes: Not specified
Products

Metabolite: InChI=1S/C12H22...

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
pubchem

Lactose, anhydrous

Depolymerization
Enzymes: Not specified
Products
pubchem

Amygdalin

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products
pubchem

Linamarin

Hydrolysis of terminal 1,4-linked alpha-D-glucose BTMR0640
Enzymes: 3.2.1.20
Products
pubchem

1-O-alpha-D-Glucopyranosyl-D-mannitol

Glycosidic bond hydrolysis 1053
Enzymes: Beta-galactosidase
Products
pubchem

Tritium oxide

pubchem

Water

pubchem

Deuterium Oxide

Glycosidic bond hydrolysis 1053
Enzymes: Beta-galactosidase
Products

Metabolite: InChI=1S/H2O/h1...

Dephosphorylation or cleavage of molecule at a phosphate group 2352
Enzymes: Glucose-6-phosphatase 2
Products

Metabolite: InChI=1S/H2O/h1...

Glycosidic bond hydrolysis 464
Enzymes: Alpha-galactosidase A
Products

Metabolite: InChI=1S/H2O/h1...

Glycosidic bond hydrolysis 462
Enzymes: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C9H18O...

Glycosidic bond hydrolysis 2402
Enzymes: Neutral alpha-glucosidase C
Products

Metabolite: InChI=1S/C12H22...

Glycosidic bond hydrolysis 2403
Enzymes: Neutral alpha-glucosidase C
Products

Metabolite: InChI=1S/C12H22...

Reduction from CyProduct BTMR1343
Enzymes: Aldo-keto reductase family 1 member B10
Products
pubchem

Sorbitol

pubchem

Mannitol

drugmap

Mannitol

Glycosidic bond hydrolysis 460
Enzymes: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C12H22...

Glycosidic bond hydrolysis 460
Enzymes: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C12H22...

Dephosphorylation or cleavage of molecule at a phosphate group 2352
Enzymes: Glucose-6-phosphatase 2
Products
drugmap

Glucose-6-phosphate

Dephosphorylation or cleavage of molecule at a phosphate group 2353
Enzymes: Glucose-6-phosphatase 2
Products

Metabolite: InChI=1S/C6H13O...

Depolymerization
Enzymes: Not specified
Products
drugmap

Lactulose

Hydrolysis of terminal beta-D-glucose BTMR0641
Enzymes: 3.2.1.21 3.2.1.21
Products
pubchem

Validamycin A

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products

Metabolite: InChI=1S/C20H35...

Hydrolysis of terminal beta-D-glucose BTMR0641
Enzymes: 3.2.1.21 3.2.1.21
Products
drugmap

PNA-D-glucopyranoside

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products

Metabolite: InChI=1S/C12H15...

Hydrolysis of terminal beta-galactose BTMR0564
Enzymes: 3.2.1.23 3.2.1.23
Products
drugmap

Salicin

Glycoside hydrolysis BTMR0643
Enzymes: EC 3.2.1.X
Products

Metabolite: InChI=1S/C13H18...

Depolymerization
Enzymes: Not specified
Products
wiki

Trehalose

Depolymerization
Enzymes: Not specified
Products

Metabolite: InChI=1S/C12H22...