Summary

IMPPAT Phytochemical identifier: IMPHY012586

Phytochemical name: (-)-alpha-Cadinol

Synonymous chemical names:
alpha-cadinol, α- cadinol, α- cadinol (5), α- cadinol”, α-cadinoi, α-cadinol, α-cadinol*

External chemical identifiers:
CID:6431302, SureChEMBL:SCHEMBL14376607

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Chemical structure information

SMILES:
CC1=CC2C(CC1)[C@@](C)(O)CC[C@@H]2C(C)C

InChI:
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)9-13(12)14/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13?,14?,15+/m1/s1

InChIKey:
LHYHMMRYTDARSZ-URGYJCLVSA-N

DeepSMILES:
CC=CCCCC6))[C@@]C)O)CC[C@@H]6CC)C

Functional groups:
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: Cadinane sesquiterpenoids

NP-Likeness score: 3.136

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Chemical structure download