Molecule ID: 10553647

IUPAC Name: [(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4,7-dihydroxy-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

Description: The molecule is a spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a monocarboxylic acid amide and a spiro-epoxide.

SMILES: CC(=O)O[C@@H](C)/C=C\C(O)=N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C

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

InChI: InChI=1S/C27H41NO8/c1-16(8-11-23-25(31)27(15-33-27)14-26(6,32)36-23)7-10-22-17(2)13-21(19(4)35-22)28-24(30)12-9-18(3)34-20(5)29/h7-9,11-12,17-19,21-23,25,31-32H,10,13-15H2,1-6H3,(H,28,30)/b11-8+,12-9-,16-7+/t17-,18-,19+,21+,22-,23+,25+,26-,27+/m0/s1

Molecular Properties:
- Polar Surface Area: 127.0 Ų
- LogP: 2.0