Summary

IMPPAT Phytochemical identifier: IMPHY008359

Phytochemical name: Kokzeylanonol

Synonymous chemical names:
kokzeylanonol

External chemical identifiers:
CID:102117204, ZINC:ZINC000238773006

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Chemical structure information

SMILES:
OC[C@]12CC[C@@]3([C@@H]([C@@]2(C)CC[C@@]2([C@H]1CC(C)(C)C(=O)C2)C)C[C@H]([C@]1([C@H]3CCC(=O)[C@@H]1C)C)O)C

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

InChIKey:
MYEKPJNJCNGCKS-QQDLNCHVSA-N

DeepSMILES:
OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)C=O)C6)))))C)))))C[C@H][C@][C@H]6CCC=O)[C@@H]6C))))))C))O))))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: 3.183

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Chemical structure download