(L-)-S-adenosyl-L-homocysteine

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(L-)-S-adenosyl-L-homocysteine

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SMILES:NC1=C2N=CN(C3OC(CSCCC(N)C(=O)O)C(O)C3O)C2=NC=N1

InChI:InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)

InChI key:ZJUKTBDSGOFHSH-UHFFFAOYSA-N

Synonymes: BRN 5166233, S-Adenosyl-L-Homocysteine, S-(5'-adenosyl)-L-homocysteine, S-adenosylhomocysteine, S-adenosyl-homocysteine, 979-92-0, S-adenosyl-L-homocysteine, adenosylhomocysteine,S-Adenosyl-L-homocysteine, adenosylhomo-cys, S-(5'-deoxyadenosin-5'-yl)-L-homocysteine, L-Homocysteine, S-(5'-deoxyadenosin-5'-yl)-, adenosyl-homo-cys, L-S-Adenosylhomocysteine, 2-S-adenosyl-L-homocysteine, Adenosyl-L-homocysteine, (S)-5'-(S)-(3-Amino-3-carboxypropyl)-5'-thioadenosine, UNII-8K31Q2S66S, S-Adenosyl Homocysteine, AdoHcy, Formycinylhomocysteine, 5'-Deoxy-S-adenosyl-L-homocysteine, SAH, S-Adenosylhomocysteine

Similarités

Pouvoir identifier des molécules similaires à celle que nous étudions peut permettre d'inférer certaines de ses propriétés. Il existe plusieurs façons de mesurer la similitude entre les molécules, par leur structure, leurs effets, leurs interactions pharmacologiques, etc. Vous pouvez trouver ci-dessous des molécules similaires selon divers critères et des outils que nous avons développés. Pour comprendre les limitations de ces comparaisons, il est crucial de se référer toujours à la méthodologie utilisée pour mesurer ces similitudes.Veuillez noter : Ces informations sont fournies uniquement à des fins informatives et ne doivent pas être interprétées comme des conseils médicaux.

Pour mesurer la similarité structurelle, nous utilisons la méthode Mol2vecmol2vec, qui est un réseau neuronal qui traite les molécules et les transforme en points dans l'espace, de telle sorte que les molécules avec des sous-structures chimiquement apparentées soient transformées en points proches dans l'espace.

Propriétés moléculaires

En utilisant le modèle de KGPT Deep Learning, nous prédisons plusieurs propriétés de la molécule. Les prédictions sont regroupées par l'ensemble de données utilisé pour les obtenir. Avec chaque prédiction, nous fournissons un graphique montrant la distribution des valeurs prédites sur l'ensemble d'entraînement/test/validation. Cela donne une estimation de la fiabilité du modèle.

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)
-0.02
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
-3.67
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
-2.80
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

Perspectives avancées

Nous fournissons des analyses plus avancées sur les interactions d'une molécule avec le métabolisme humain, les sites de liaison, etc.

Interaction de cette molécule avec le métabolisme

Nous utilisons un modèle d'apprentissage en profondeur pour prédire les interactions de cette molécule avec le métabolisme. Consultez la source pour comprendre la méthodologie.

Réactions qui métabolisent cette molécule
Synthesis 3867
Enzymes: Methionine synthase reductase
Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Synthesis 3867
Enzymes: Methionine synthase reductase
Reagents

Metabolite: InChI=1S/C15H22...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C4H9NO...

Ether hydrolysis 5228
Enzymes: Putative adenosylhomocysteinase 2
Reagents

Metabolite: InChI=1S/C10H13...

Réactions qui produisent du métabolisme à partir de cette molécule
Methylation 929
Enzymes: Acetylserotonin O-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 5681
Enzymes: Thiopurine S-methyltransferase
Methylation 5682
Enzymes: Thiopurine S-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 1346
Enzymes: Catechol O-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 1348
Enzymes: Catechol O-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 3111
Enzymes: Histamine N-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 3070
Enzymes: HemK methyltransferase family member 1
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 1366
Enzymes: 2-methoxy-6-polyprenyl-1,4-benzoquinol methylase, mitochondrial
Products

Metabolite: InChI=1S/C37H54...

Methylation 1360
Enzymes: Hexaprenyldihydroxybenzoate methyltransferase, mitochondrial
Products

Metabolite: InChI=1S/C38H56...

Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 5681
Enzymes: Thiopurine S-methyltransferase
Products

Metabolite: InChI=1S/C10H13...

Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 5682
Enzymes: Thiopurine S-methyltransferase
Products

Metabolite: InChI=1S/C10H14...

Methylation 3278
Enzymes: Indolethylamine N-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 2566
Enzymes: Glycine N-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 3279
Enzymes: Indolethylamine N-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 3068
Enzymes: HemK methyltransferase family member 1
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...

Methylation 4042
Enzymes: Nicotinamide N-methyltransferase
Methylation 1345
Enzymes: Catechol O-methyltransferase
Products

Metabolite: InChI=1S/C15H22...