Summary

IMPPAT Phytochemical identifier: IMPHY000531

Phytochemical name: Fern-9(11)-en-28-ol

Synonymous chemical names:
fern-9(11)-en-28-ol

Chemical structure information

SMILES:
OC[C@@]12CC[C@]3([C@@]([C@@H]2CC[C@@H]1C(C)C)(C)CC=C1[C@@H]3CC[C@@H]2[C@]1(C)CCCC2(C)C)C

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

InChIKey:
FXWAZZIXKNFADB-HPPMSGQQSA-N

DeepSMILES:
OC[C@]CC[C@][C@@][C@@H]6CC[C@@H]9CC)C))))))C)CC=C[C@@H]6CC[C@@H][C@]6C)CCCC6C)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: 3.092

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Chemical structure download