Summary

IMPPAT Phytochemical identifier: IMPHY010945

Phytochemical name: Filic-3-ene

Synonymous chemical names:
filic-3-ene

External chemical identifiers:
CID:12309889

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Chemical structure information

SMILES:
CC([C@H]1CCC2[C@]1(C)CC[C@]1([C@@]2(C)CC[C@]2(C1CC[C@]1(C2CCC=C1C)C)C)C)C

InChI:
InChI=1S/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23?,24?,25?,26-,27-,28-,29+,30-/m1/s1

InChIKey:
KETZXRQFCKBMKO-IMNBPYFRSA-N

DeepSMILES:
CC[C@H]CCC[C@]5C)CC[C@][C@@]6C)CC[C@]C6CC[C@]C6CCC=C6C))))))C)))))C)))))C)))))))))C

Functional groups:
CC=C(C)C

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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: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Filicane triterpenoids

NP-Likeness score: 2.599

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Chemical structure download