Summary

IMPPAT Phytochemical identifier: IMPHY010625

Phytochemical name: Kokoonol

Synonymous chemical names:
kokoonol

Chemical structure information

SMILES:
OC[C@]12CC[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)CC2)C)CC[C@]1([C@H]3CCC(=O)[C@@H]1C)C)C

InChI:
InChI=1S/C30H50O2/c1-20-21(32)8-9-22-27(20,5)11-10-23-28(22,6)15-17-30(19-31)24-18-25(2,3)12-13-26(24,4)14-16-29(23,30)7/h20,22-24,31H,8-19H2,1-7H3/t20-,22+,23-,24+,26+,27+,28-,29+,30+/m0/s1

InChIKey:
IKOBLAPERMAFGU-JZYMYGMISA-N

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

Functional groups:
CC(C)=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1

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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: 3.012

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Chemical structure download