Summary

IMPPAT Phytochemical identifier: IMPHY016488

Phytochemical name: Cycloisolongifolene, 8,9-dehydro-9-formyl-

Synonymous chemical names:
8,9-dehydro-9-formyl-cycloisolongifolene

External chemical identifiers:
CID:615367

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Chemical structure information

SMILES:
O=CC1=CC23C4(C(C1)(C)C)C2CC(C3(C)C)C4

InChI:
InChI=1S/C16H22O/c1-13(2)6-10(9-17)7-16-12-5-11(14(16,3)4)8-15(12,13)16/h7,9,11-12H,5-6,8H2,1-4H3

InChIKey:
HXODQHBECCCMFP-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCCC6)C)C))C3CCC6C)C))C5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CC4CC2C3(CC1)C4

Scaffold Graph/Node level:
C1CCC23CC4CC2C3(C1)C4

Scaffold Graph level:
C1CCC23CC4CC2C3(C1)C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Patchoulane sesquiterpenoids

NP-Likeness score: 2.083

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Chemical structure download