Summary

IMPPAT Phytochemical identifier: IMPHY002857

Phytochemical name: 28-Deoxonimbolide

Synonymous chemical names:
28-deoxonimbolide

External chemical identifiers:
CID:14467538, ChEMBL:CHEMBL485455, ChEBI:67307, ZINC:ZINC000031460001, MolPort-039-338-284

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Chemical structure information

SMILES:
COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)c2cocc2)[C@H]2[C@@H]3[C@]1(C)C(=O)C=C[C@@]3(C)CO2

InChI:
InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1

InChIKey:
CWGBIWRWBCYASK-LMHNVORZSA-N

DeepSMILES:
COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)ccocc5))))))))))[C@H][C@@H][C@]6C)C=O)C=C[C@@]6C)CO9

Functional groups:
CC(C)=C(C)C, CC=CC(C)=O, COC, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2COC3C4OC5CC(c6ccoc6)C=C5C4CC1C23

Scaffold Graph/Node level:
OC1CCC2COC3C4OC5CC(C6CCOC6)CC5C4CC1C23

Scaffold Graph level:
CC1CCC2CCC3C4CC5CC(C6CCCC6)CC5C4CC1C23

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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: 3.227

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Chemical structure download