Summary

IMPPAT Phytochemical identifier: IMPHY002412

Phytochemical name: Filicenal

Synonymous chemical names:
filicenal

External chemical identifiers:
CID:101596938, ZINC:ZINC000255212467

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Chemical structure information

SMILES:
O=CC1=CCC[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@]1([C@H]2CC[C@@H]1C(C)C)C)C

InChI:
InChI=1S/C30H48O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1

InChIKey:
GLQVZWPBANIBQW-GAOOKYTESA-N

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

Functional groups:
CC=C(C)C=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1

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, Filicane triterpenoids

NP-Likeness score: 2.588

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Chemical structure download