Summary

IMPPAT Phytochemical identifier: IMPHY000931

Phytochemical name: Fernene

Synonymous chemical names:
7-fernene, 9(11)-fernene, fern-9(11)-ene, fernene, fernene, 9(11)-

External chemical identifiers:
CID:441679, ChEBI:5016, SureChEMBL:SCHEMBL7632762

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Chemical structure information

SMILES:
CC([C@H]1CC[C@@H]2[C@]1(C)CC[C@]1([C@@]2(C)CC=C2[C@@H]1CC[C@@H]1[C@]2(C)CCCC1(C)C)C)C

InChI:
InChI=1S/C30H50/c1-20(2)21-10-13-25-28(21,6)18-19-29(7)23-11-12-24-26(3,4)15-9-16-27(24,5)22(23)14-17-30(25,29)8/h14,20-21,23-25H,9-13,15-19H2,1-8H3/t21-,23+,24+,25-,27-,28-,29-,30+/m1/s1

InChIKey:
ZHDRLFGZQZCZKX-BQOUFORSSA-N

DeepSMILES:
CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC=C[C@@H]6CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))))))C

Functional groups:
CC=C(C)C

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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: 3.169

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Chemical structure download