Summary

IMPPAT Phytochemical identifier: IMPHY001050

Phytochemical name: Carotol

Synonymous chemical names:
carotol

External chemical identifiers:
CID:442347, ChEBI:3431, ZINC:ZINC000001729384, FDASRS:NT5C9M36DE, SureChEMBL:SCHEMBL6514107

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Chemical structure information

SMILES:
CC1=CC[C@@]2([C@@](CC1)(O)[C@H](CC2)C(C)C)C

InChI:
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1

InChIKey:
XZYQCFABZDVOPN-ILXRZTDVSA-N

DeepSMILES:
CC=CC[C@@][C@@]CC7))O)[C@H]CC5))CC)C))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCC2CCCC2CC1

Scaffold Graph/Node level:
C1CCC2CCCC2CC1

Scaffold Graph level:
C1CCC2CCCC2CC1

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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: Daucane sesquiterpenoids

NP-Likeness score: 3.195

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Chemical structure download