Summary

IMPPAT Phytochemical identifier: IMPHY008347

Phytochemical name: Kokoononol

Synonymous chemical names:
kokoononol

External chemical identifiers:
CID:354003

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Chemical structure information

SMILES:
OCC12CC[C@@]3(C([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)C(=O)C2)C)CC[C@]1(C3CCC(=O)[C@@H]1C)C)C

InChI:
InChI=1S/C30H48O3/c1-19-20(32)8-9-21-27(19,5)11-10-22-28(21,6)13-15-30(18-31)23-16-25(2,3)24(33)17-26(23,4)12-14-29(22,30)7/h19,21-23,31H,8-18H2,1-7H3/t19-,21?,22?,23+,26-,27+,28-,29+,30?/m0/s1

InChIKey:
ZHJWYVRDMOUNPD-VMLBPCRSSA-N

DeepSMILES:
OCCCC[C@@]C[C@@]6C)CC[C@@][C@H]%10CCC)C)C=O)C6)))))C)))))CC[C@]C6CCC=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(CCC3C2CCC2C4CCC(=O)CC4CCC23)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2CCC2C4CCC(O)CC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2CCC2C4CCC(C)CC4CCC23)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: 3.002

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Chemical structure download