Summary

IMPPAT Phytochemical identifier: IMPHY002724

Phytochemical name: Odollactone

Synonymous chemical names:
odollactone

External chemical identifiers:
CID:101326879

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Chemical structure information

SMILES:
O[C@@H]1CC[C@@H]2[C@]([C@H]1C)(C)CC[C@H]1[C@@]2(C)C[C@H]2OC(=O)[C@@]31[C@]2(C)[C@@H]1CC(C)(C)CC[C@@]1(CC3)C

InChI:
InChI=1S/C30H48O3/c1-18-19(31)8-9-20-27(18,5)11-10-21-28(20,6)17-23-29(7)22-16-25(2,3)12-13-26(22,4)14-15-30(21,29)24(32)33-23/h18-23,31H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,26+,27+,28-,29+,30+/m0/s1

InChIKey:
BFWNIUDCISBXQW-WQCKFZFRSA-N

DeepSMILES:
O[C@@H]CC[C@@H][C@][C@H]6C))C)CC[C@H][C@@]6C)C[C@H]OC=O)[C@]7[C@]5C)[C@@H]CCC)C)CC[C@@]6CC%10))C

Functional groups:
CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23

Scaffold Graph/Node level:
OC1OC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23

Scaffold Graph level:
CC1CC2CC3C4CCCCC4CCC3C13CCC1CCCCC1C23

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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: Friedelane triterpenoids

NP-Likeness score: 2.944

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Chemical structure download