Summary

IMPPAT Phytochemical identifier: IMPHY007390

Phytochemical name: 2-[(3S)-2,3-bis(hydroxymethyl)cyclopenten-1-yl]ethanol

Synonymous chemical names:
cerberidol

External chemical identifiers:
CID:91884924, ZINC:ZINC000013385051, MolPort-035-706-106

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Chemical structure information

SMILES:
OCCC1=C(CO)[C@H](CC1)CO

InChI:
InChI=1S/C9H16O3/c10-4-3-7-1-2-8(5-11)9(7)6-12/h8,10-12H,1-6H2/t8-/m1/s1

InChIKey:
SNRXLUZYBRTVHL-MRVPVSSYSA-N

DeepSMILES:
OCCC=CCO))[C@H]CC5))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC1

Scaffold Graph/Node level:
C1CCCC1

Scaffold Graph level:
C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Alcohols and polyols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 1.886

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Chemical structure download