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Biotin

AlkaPlorer ID: AK290639

Synonym: Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic acid, Vitamin B7, Vitamin H, Coenzyme R, Factor S, MD1003 

IUPAC Name: 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoic acid

Structure

SMILES: O=C(O)CCCCC1SCC2N=C(O)NC21

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InChI: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)

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InChIKey: YBJHBAHKTGYVGT-UHFFFAOYSA-N

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Properties Information

Molecule Weight: 244.31600000000003

TPSA？: 81.92

MolLogP？: 1.0012

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 2

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Acinetobacter baumannii Acinetobacter baumannii Inhibition -16.1 % 10.6019/CHEMBL4296182
Candida albicans Candida albicans Inhibition 1.63 % 10.6019/CHEMBL4296182
Cryptococcus neoformans Cryptococcus neoformans Inhibition -9.23 % 10.6019/CHEMBL4296182
Escherichia coli Escherichia coli Inhibition 8.51 % 10.6019/CHEMBL4296182
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 794.3 nM None
Homo sapiens Bromodomain adjacent to zinc finger domain protein 2B Potency 2818.4 nM None
Homo sapiens Chromobox protein homolog 1 Potency 10000.0 nM None
Homo sapiens Geminin Potency 580.5 nM None
Homo sapiens Histone deacetylase 6 Inhibition -49.97 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition -0.13 % 10.6019/CHEMBL4808148
Homo sapiens Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 Potency 7943.3 nM None
Homo sapiens Importin subunit beta-1/Snurportin-1 Potency 112201.8 nM None
Homo sapiens Lethal(3)malignant brain tumor-like protein 1 Potency 354.8 nM None
Homo sapiens Lysine-specific demethylase 4A Potency 11220.2 nM None
Homo sapiens MAP kinase ERK2 Potency 2511.9 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 14.6 nM None
Homo sapiens Menin/Histone-lysine N-methyltransferase MLL Potency 31622.8 nM None
Homo sapiens Muscleblind-like protein 1 Potency 4.1 nM None
Homo sapiens Muscleblind-like protein 1 Potency 41.1 nM None
Homo sapiens Muscleblind-like protein 1 Potency 100.0 nM None
Homo sapiens Muscleblind-like protein 1 Potency 2818.4 nM None
Homo sapiens Prelamin-A/C Potency 10.0 nM None
Homo sapiens Pyruvate kinase isozymes M1/M2 Potency 39810.7 nM None
Homo sapiens Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 IC50 528.66 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 20.0 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 56.2 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 1778.3 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 12.6 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 22.4 nM None
Homo sapiens Tyrosyl-DNA phosphodiesterase 1 Potency 2818.4 nM None
Klebsiella pneumoniae Klebsiella pneumoniae Inhibition 5.79 % 10.6019/CHEMBL4296182
Plasmodium falciparum Plasmodium falciparum Potency 14715.7 nM None
Pseudomonas aeruginosa Pseudomonas aeruginosa Inhibition 13.0 % 10.6019/CHEMBL4296182
Rattus norvegicus Inositol monophosphatase 1 Potency 5623.4 nM None
Schistosoma japonicum Glutathione-S-transferase IC50 850.0 nM None
Staphylococcus aureus Staphylococcus aureus Inhibition 10.18 % 10.6019/CHEMBL4296182
None Unchecked IC50 270.0 nM None
None Unchecked IC50 67549.0 nM None
None Unchecked Potency 1778.3 nM None
None Unchecked Potency 2909.3 nM None
None Unchecked Potency 3162.3 nM None
None Unchecked Potency 5011.9 nM None
None Unchecked Potency 6513.1 nM None
None Unchecked Potency 35481.3 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT022351 O=C(CCCCC1SCC2NC(=O)NC21)Nc1ccc(C(=O)O)cc1>>O=C(O)CCCCC1SCC2NC(=O)NC21 enzymemap_76261
AKRT022792 O=C(O)CCNC(=O)CCCCC1SCC2NC(=O)NC21>>O=C(O)CCCCC1SCC2NC(=O)NC21 enzymemap_76266