Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000693

Phytochemical name: Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)-

Synonymous chemical names:
beta caryophyllene, caryophyllene alcohol, beta-, b-caryophyllene alcohol (=β-caryolanol), caryophyllenol, beta-caryophyllene alcohol

External chemical identifiers:
CID:CID_11746218, ChEMBL:CHEMBL3120650, ZINC:ZINC000005762533, FDASRS:9Y50O7OH2E, SureChEMBL:SCHEMBL15262040

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Chemical structure information

SMILES:
C[C@]12CCC[C@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)C

InChI:
InChI=1S/C15H26O/c1-13(2)9-12-11(13)5-8-14(3)6-4-7-15(12,16)10-14/h11-12,16H,4-10H2,1-3H3/t11-,12+,14+,15-/m1/s1

InChIKey:
FUQAYSQLAOJBBC-PAPYEOQZSA-N

DeepSMILES:
C[C@@]CCC[C@]C6)O)[C@@H][C@@H]CC9))CC4)C)C

Functional groups:
CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC3CCC3C(C1)C2

Scaffold Graph/Node level:
C1CC2CCC3CCC3C(C1)C2

Scaffold Graph level:
C1CC2CCC3CCC3C(C1)C2

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Chemical classification

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Caryolane sesquiterpenoids, Caryophyllane sesquiterpenoids

NP-Likeness score: 2.916

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Chemical structure download