Summary

IMPPAT Phytochemical identifier: IMPHY014688

Phytochemical name: Unii-0V56hxq8N5

Synonymous chemical names:
(-)-copaene

External chemical identifiers:
CID:12303902, ZINC:ZINC000002555230, FDASRS:0V56HXQ8N5, SureChEMBL:SCHEMBL194080, MolPort-046-683-722

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Chemical structure information

SMILES:
CC([C@@H]1CC[C@@]2([C@@H]3[C@H]1[C@H]2C(=CC3)C)C)C

InChI:
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1

InChIKey:
VLXDPFLIRFYIME-BTFPBAQTSA-N

DeepSMILES:
CC[C@@H]CC[C@@][C@@H][C@H]6[C@H]4C=CC6))C)))))C)))))C

Functional groups:
CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3CCCC2C3C1

Scaffold Graph/Node level:
C1CC2C3CCCC2C3C1

Scaffold Graph level:
C1CC2C3CCCC2C3C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Copaane sesquiterpenoids

NP-Likeness score: 3.167

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Chemical structure download