Summary

IMPPAT Phytochemical identifier: IMPHY000307

Phytochemical name: Oleanderolide

Synonymous chemical names:
3beta12alpha-dihydroxyoleanan-2813beta-olide

External chemical identifiers:
CID:11113483, ChEMBL:CHEMBL498230, ZINC:ZINC000013558218

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Chemical structure information

SMILES:
O[C@H]1C[C@@H]2[C@@]3(C)CC[C@@H](C([C@@H]3CC[C@]2([C@]2([C@@]31OC(=O)[C@]1([C@H]3CC(C)(C)CC1)CC2)C)C)(C)C)O

InChI:
InChI=1S/C30H48O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-18-25(3,4)21(31)9-10-26(18,5)19(27)16-22(32)30(28,20(29)17-24)34-23(29)33/h18-22,31-32H,8-17H2,1-7H3/t18-,19+,20+,21-,22-,26-,27+,28-,29-,30+/m0/s1

InChIKey:
CXELEGXSGVFEND-NVTHVPAHSA-N

DeepSMILES:
O[C@H]C[C@@H][C@@]C)CC[C@@H]C[C@@H]6CC[C@]%10[C@][C@]%14OC=O)[C@][C@H]5CCC)C)CC6)))))CC7))))))C))C)))))C)C))O

Functional groups:
CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph/Node level:
OC1OC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

Scaffold Graph level:
CC1CC23CCC4C5CCCCC5CCC4C2CCC12CCCCC23

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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: Oleanane triterpenoids

NP-Likeness score: 3.12

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Chemical structure download