Summary

IMPPAT Phytochemical identifier: IMPHY001934

Phytochemical name: Obacunone

Synonymous chemical names:
obacunone

External chemical identifiers:
CID:119041, ChEMBL:CHEMBL404140, ChEBI:7713, ZINC:ZINC000004097789, SureChEMBL:SCHEMBL564187, MolPort-020-005-940

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Chemical structure information

SMILES:
O=C1C=C[C@]2([C@H](C(O1)(C)C)CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1ccoc1)C)C)C

InChI:
InChI=1S/C26H30O7/c1-22(2)16-12-17(27)25(5)15(23(16,3)9-7-18(28)32-22)6-10-24(4)19(14-8-11-30-13-14)31-21(29)20-26(24,25)33-20/h7-9,11,13,15-16,19-20H,6,10,12H2,1-5H3/t15-,16+,19+,20-,23-,24+,25+,26-/m1/s1

InChIKey:
MAYJEFRPIKEYBL-OASIGRBWSA-N

DeepSMILES:
O=CC=C[C@][C@H]CO7)C)C))CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7cccoc5)))))))))))C)))))C)))))C

Functional groups:
CC(C)=O, COC(=O)C=CC, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.234

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Chemical structure download