Summary

IMPPAT Phytochemical identifier: IMPHY008349

Phytochemical name: Kokzeylanol

Synonymous chemical names:
kokzeylanol

External chemical identifiers:
CID:102117205, ZINC:ZINC000238758013

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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)CC2)C)C[C@H]([C@]1([C@H]3CCC(=O)[C@@H]1C)C)O)C

InChI:
InChI=1S/C30H50O3/c1-19-20(32)8-9-21-27(5)13-15-30(18-31)23-17-25(2,3)10-11-26(23,4)12-14-28(30,6)22(27)16-24(33)29(19,21)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21-,22-,23+,24+,26+,27-,28+,29+,30+/m0/s1

InChIKey:
BAVSTNWTZRNSDO-FCLVYVTISA-N

DeepSMILES:
OC[C@@]CC[C@@][C@@H][C@@]6C)CC[C@@][C@H]%10CCC)C)CC6)))))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(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, Pachysanane triterpenoids

NP-Likeness score: 3.199

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Chemical structure download