Summary
IMPPAT Phytochemical identifier: IMPHY004022
Phytochemical name: Tricyclo(6.3.1.02,5)dodecan-1-ol, 4,4,8-trimethyl-, (1R,2S,5R,8S)-
Synonymous chemical names:b-caryophyllene alcohol (=β-caryolanol), beta caryophyllene, beta-caryophyllene alcohol, caryophyllene alcohol, beta-, caryophyllenol
External chemical identifiers:CID:11746218, ChEMBL:CHEMBL3120650, ZINC:ZINC000005762533, FDASRS:9Y50O7OH2E, SureChEMBL:SCHEMBL15262040
Chemical structure information
SMILES:
C[C@]12CCC[C@](C2)(O)[C@@H]2[C@@H](CC1)C(C2)(C)CInChI:
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/s1InChIKey:
FUQAYSQLAOJBBC-PAPYEOQZSA-NDeepSMILES:
C[C@@]CCC[C@]C6)O)[C@@H][C@@H]CC9))CC4)C)CFunctional groups:
CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CC2CCC3CCC3C(C1)C2Scaffold Graph/Node level:
C1CC2CCC3CCC3C(C1)C2Scaffold Graph level:
C1CC2CCC3CCC3C(C1)C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Alcohols and polyols
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Caryolane sesquiterpenoids, Caryophyllane sesquiterpenoids
NP-Likeness score: 2.916
Chemical structure download