Summary

IMPPAT Phytochemical identifier: IMPHY009559

Phytochemical name: 2-Naphthaleneethanol, 1,2,3,4,4a,5,6,8a-octahydro-4a,8-dimethyl-beta-methylene-, (2R,4aR,8aR)-

Synonymous chemical names:
(-) alpha costol, (-)α-costol

External chemical identifiers:
CID:13006421, ZINC:ZINC000138026129

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Chemical structure information

SMILES:
OCC(=C)[C@@H]1CC[C@@]2([C@@H](C1)C(=CCC2)C)C

InChI:
InChI=1S/C15H24O/c1-11-5-4-7-15(3)8-6-13(9-14(11)15)12(2)10-16/h5,13-14,16H,2,4,6-10H2,1,3H3/t13-,14+,15-/m1/s1

InChIKey:
MTJCJJFCDOSALI-QLFBSQMISA-N

DeepSMILES:
OCC=C)[C@@H]CC[C@@][C@@H]C6)C=CCC6)))C)))C

Functional groups:
C=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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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: Eudesmane sesquiterpenoids

NP-Likeness score: 3.403

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Chemical structure download