Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015320

Phytochemical name: (S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol

Synonymous chemical names:
(S,Z)-2-Methyl-6-(p-tolyl)hept-2-en-1-ol, cis-nuciferol

External chemical identifiers:
CID:CID_67178146, SureChEMBL:SCHEMBL1834290

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Chemical structure information

SMILES:
OC/C(=C\CC[C@@H](c1ccc(cc1)C)C)/C

InChI:
InChI=1S/C15H22O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-10,14,16H,4,6,11H2,1-3H3/b13-5-/t14-/m0/s1

InChIKey:
FXCIQPDJVYFUQG-UUSOHVMFSA-N

DeepSMILES:
OC/C=C\CC[C@@H]cccccc6))C)))))C)))))/C

Functional groups:
CO, C/C=C(\C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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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: Bisabolane sesquiterpenoids

NP-Likeness score: 1.32

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Chemical structure download