Molecule ID: 70678767

IUPAC Name: [(2S,3R,4R,5R,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxy-2-[(2E,4Z)-8-hydroxydeca-2,4-dienoyl]oxyethyl]oxolan-2-yl]oxy-2-[2,4-dihydroxy-6-(hydroxymethyl)phenoxy]-3-hydroxy-6-(hydroxymethyl)oxan-4-yl] (2E,4E,8E,10E)-7-hydroxyhexadeca-2,4,8,10-tetraenoate

Description: The molecule is a carbohydrate-containing antibiotic isolated from the fermentation broth of Trichothecium sp. It exhibits marked antifungal activity against the Candida species. It has a role as a metabolite and an antifungal agent. It is a member of resorcinols, a member of benzyl alcohols, a secondary alcohol, a carboxylic ester, a glycoside, a disaccharide derivative and a carbohydrate-containing antibiotic. It derives from an all-trans-7-hydroxyhexadeca-2,4,8,10-tetraenoic acid and a (2E,4Z)-8-hydroxydeca-2,4-dienoic acid.

SMILES: CCCCC/C=C/C=C/C(O)C/C=C/C=C/C(=O)O[C@@H]1[C@@H](O)[C@H](Oc2c(O)cc(O)cc2CO)O[C@H](CO)[C@H]1O[C@@H]1O[C@@H]([C@H](O)COC(=O)/C=C/C=C\CCC(O)CC)[C@H](O)[C@H]1O

SELFIES: [C][C][C][C][C][/C][=C][/C][=C][/C][Branch1][C][O][C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch2][Ring1][#Branch1][C@H1][Branch1][C][O][C][O][C][=Branch1][C][=O][/C][=C][/C][=C][\C][C][C][Branch1][C][O][C][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][O]

InChI: InChI=1S/C45H64O18/c1-3-5-6-7-8-9-14-19-30(49)20-15-12-17-22-36(54)60-43-39(57)45(61-40-28(25-46)23-31(50)24-32(40)51)59-34(26-47)42(43)63-44-38(56)37(55)41(62-44)33(52)27-58-35(53)21-16-11-10-13-18-29(48)4-2/h8-12,14-17,19,21-24,29-30,33-34,37-39,41-52,55-57H,3-7,13,18,20,25-27H2,1-2H3/b9-8+,11-10-,15-12+,19-14+,21-16+,22-17+/t29?,30?,33-,34-,37-,38-,39-,41+,42-,43-,44+,45+/m1/s1

Molecular Properties:
- Polar Surface Area: 292.0 Ų
- LogP: 3.5