Summary
IMPPAT Phytochemical identifier: IMPHY017035
Phytochemical name: gamma-Thujaplicin
Synonymous chemical names:α-thjaplicin, α-thujaplicin
External chemical identifiers:CID:12649, ChEMBL:CHEMBL1275999, ChEBI:10578, ZINC:ZINC000000899531, SureChEMBL:SCHEMBL10668692
Chemical structure information
SMILES:
CC(c1ccc(=O)c(cc1)O)CInChI:
InChI=1S/C10H12O2/c1-7(2)8-3-5-9(11)10(12)6-4-8/h3-7H,1-2H3,(H,11,12)InChIKey:
WKEWHSLZDDZONF-UHFFFAOYSA-NDeepSMILES:
CCcccc=O)ccc7))O))))))CFunctional groups:
c=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cccccc1Scaffold Graph/Node level:
OC1CCCCCC1Scaffold Graph level:
CC1CCCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Hydrocarbon derivativesClassyFire Class: Tropones
ClassyFire Subclass: Tropolones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Menthane monoterpenoids, Monocyclic monoterpenoids
NP-Likeness score: 0.492
Chemical structure download