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balanol

  • Formula: C28H26N2O10

  • Molecular weight: 550.50

  • Smiles: C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O

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balanol

Names
Structural Information
Physico-chemical Properties
ADME
Toxicity
Medical Chemistry
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Names

  • Mycotoxin name: balanol

  • First synonym: None

  • Synonyms: balanol,63590-19-2,Azepinostatin,(-)-Balanol,CHEMBL60254,rac-Balanol,167937-47-5,2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid,Balanol, 1,Ophiocordin Azepinostatin,SCHEMBL62128,BDBM3149,GTPL8142,MEGxm0_000504,ACon0_001438,BDBM36607,DTXSID201318143,AKOS040745594,DB-228800,HY-121197,CS-0080790,Q4850048,2-(2,6-dihydroxy-4-(((3R,4R)-3-(4-hydroxybenzamido)azepan-4-yloxy)carbonyl)benzoyl)-3-hydroxybenzoic acid,2-{[2,6-dihydroxy-4-({[(3R,4R)-3-[(4-hydroxybenzene)amido]azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid,2-{[2,6-dihydroxy-4-({[(3R,4R)-3-{[(4-hydroxyphenyl)carbonyl]amino}azepan-4-yl]oxy}carbonyl)phenyl]carbonyl}-3-hydroxybenzoic acid,4-(2-Carboxy-6-hydroxybenzoyl)-3,5-dihydroxy-benzoic acid (3r,4r)-hexahydro-3-[(4-hydroxybenzoyl)amino]-1H-azepin-4-yl ester,BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, (3R,4R)-HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL ESTER,BENZOIC ACID, 4-(2-CARBOXY-6-HYDROXYBENZOYL)-3,5-DIHYDROXY-, 1-(HEXAHYDRO-3-((4-HYDROXYBENZOYL)AMINO)-1H-AZEPIN-4-YL) ESTER, (3R-TRANS)-,Rel-2-(2,6-dihydroxy-4-((((3R,4R)-3-(4-hydroxybenzamido)azepan-4-yl)oxy)carbonyl)benzoyl)-3-hydroxybenzoic acid

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Structure

  • Smiles: C1CC(C(CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O

  • Isomeric smiles: C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC(=C(C(=C3)O)C(=O)C4=C(C=CC=C4O)C(=O)O)O

  • Inchi: InChI=1S/C28H26N2O10/c31-16-8-6-14(7-9-16)26(36)30-18-13-29-10-2-5-22(18)40-28(39)15-11-20(33)24(21(34)12-15)25(35)23-17(27(37)38)3-1-4-19(23)32/h1,3-4,6-9,11-12,18,22,29,31-34H,2,5,10,13H2,(H,30,36)(H,37,38)/t18-,22-/m1/s1

  • Inchikey: XYUFCXJZFZPEJD-XMSQKQJNSA-N

  • 2D structure:

  • 3D structure:

Physico-chemical properties

  • Formula: C28H26N2O10

  • Molecular weight: 550.50

  • Monoisotopic mass: 550.15874503

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