Summary

IMPPAT Phytochemical identifier: IMPHY014613

Phytochemical name: 7alpha-Obacunol

Synonymous chemical names:
7alpha-obacunol

External chemical identifiers:
CID:102067276

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Chemical structure information

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

InChI:
InChI=1S/C26H32O7/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/h7-9,11,13,15-17,19-20,27H,6,10,12H2,1-5H3/t15-,16+,17-,19+,20-,23-,24+,25+,26-/m1/s1

InChIKey:
ADZYDUJXHKLXCN-VXONQGSUSA-N

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

Functional groups:
CO, 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(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)CO1

Scaffold Graph level:
CC1CCC2CCC3C(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: 3.452

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Chemical structure download