CERC-801

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en drugmap

drugmap

CERC-801

Verificar en 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

Sinónimos: 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

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

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

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
Dehydrogenation from CyProduct BTMR1338
Enzimas: GDH/6PGL endoplasmic bifunctional protein
Reduction from CyProduct BTMR1343
Enzimas: Aldo-keto reductase family 1 member B10
Reacciones que el metabolismo produce a partir de esta molécula
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products
Hydrolysis of terminal beta-galactose BTMR0564
Enzimas: 3.2.1.23 3.2.1.23
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products

Metabolite: InChI=1S/C13H16...

Depolymerization
Enzimas: Not specified
Products
Hydrolysis of terminal 1,4-linked alpha-D-glucose BTMR0640
Enzimas: 3.2.1.20
Products
Depolymerization
Enzimas: Not specified
Depolymerization
Enzimas: Not specified
Products
Depolymerization
Enzimas: Not specified
Products

Metabolite: InChI=1S/C12H22...

Hydrolysis of terminal beta-D-glucose BTMR0641
Enzimas: 3.2.1.21 3.2.1.21
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products

Metabolite: InChI=1S/C12H24...

Depolymerization
Enzimas: Not specified
Products
Depolymerization
Enzimas: Not specified
Products

Metabolite: InChI=1S/C12H22...

Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Depolymerization
Enzimas: Not specified
Products
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products
Hydrolysis of terminal 1,4-linked alpha-D-glucose BTMR0640
Enzimas: 3.2.1.20
Glycosidic bond hydrolysis 1053
Enzimas: Beta-galactosidase
Glycosidic bond hydrolysis 1053
Enzimas: Beta-galactosidase
Products

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

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

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

Glycosidic bond hydrolysis 464
Enzimas: Alpha-galactosidase A
Products

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

Glycosidic bond hydrolysis 462
Enzimas: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C9H18O...

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

Metabolite: InChI=1S/C12H22...

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

Metabolite: InChI=1S/C12H22...

Reduction from CyProduct BTMR1343
Enzimas: Aldo-keto reductase family 1 member B10
Glycosidic bond hydrolysis 460
Enzimas: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C12H22...

Glycosidic bond hydrolysis 460
Enzimas: Alpha-galactosidase A
Products

Metabolite: InChI=1S/C12H22...

Dephosphorylation or cleavage of molecule at a phosphate group 2352
Enzimas: Glucose-6-phosphatase 2
Dephosphorylation or cleavage of molecule at a phosphate group 2353
Enzimas: Glucose-6-phosphatase 2
Products

Metabolite: InChI=1S/C6H13O...

Depolymerization
Enzimas: Not specified
Products
Hydrolysis of terminal beta-D-glucose BTMR0641
Enzimas: 3.2.1.21 3.2.1.21
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products

Metabolite: InChI=1S/C20H35...

Hydrolysis of terminal beta-D-glucose BTMR0641
Enzimas: 3.2.1.21 3.2.1.21
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products

Metabolite: InChI=1S/C12H15...

Hydrolysis of terminal beta-galactose BTMR0564
Enzimas: 3.2.1.23 3.2.1.23
Products
Glycoside hydrolysis BTMR0643
Enzimas: EC 3.2.1.X
Products

Metabolite: InChI=1S/C13H18...

Depolymerization
Enzimas: Not specified
Products
Depolymerization
Enzimas: Not specified
Products

Metabolite: InChI=1S/C12H22...