Summary

IMPPAT Phytochemical identifier: IMPHY014532

Phytochemical name: 23-Hydroxyfernene

Synonymous chemical names:
23-hydroxyfernene

External chemical identifiers:
CID:101170706, ZINC:ZINC000038799564

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Chemical structure information

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

InChI:
InChI=1S/C30H50O/c1-20(2)21-9-12-25-28(21,5)17-18-29(6)23-10-11-24-26(3,19-31)14-8-15-27(24,4)22(23)13-16-30(25,29)7/h13,20-21,23-25,31H,8-12,14-19H2,1-7H3/t21-,23+,24+,25-,26+,27-,28-,29-,30+/m1/s1

InChIKey:
ZIDPSSKTYPPDFY-LZDJYSHRSA-N

DeepSMILES:
OC[C@]C)CCC[C@][C@H]6CC[C@H]C6=CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C)))))))))C

Functional groups:
CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21

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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: Fernane and Arborinane triterpenoids

NP-Likeness score: 3.221

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Chemical structure download