Summary
IMPPAT Phytochemical identifier: IMPHY000670
Phytochemical name: Malabaricone C
Synonymous chemical names:malabaricone c
External chemical identifiers:CID:100313, ChEMBL:CHEMBL524100, ChEBI:69015, SureChEMBL:SCHEMBL7784918, MolPort-001-740-555
Chemical structure information
SMILES:
Oc1cc(CCCCCCCCC(=O)c2c(O)cccc2O)ccc1OInChI:
InChI=1S/C21H26O5/c22-16-13-12-15(14-20(16)26)8-5-3-1-2-4-6-9-17(23)21-18(24)10-7-11-19(21)25/h7,10-14,22,24-26H,1-6,8-9H2InChIKey:
HCOZRFYGIFMIEX-UHFFFAOYSA-NDeepSMILES:
OcccCCCCCCCCC=O)ccO)cccc6O))))))))))))))))ccc6OFunctional groups:
cC(C)=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C(CCCCCCCCc1ccccc1)c1ccccc1Scaffold Graph/Node level:
OC(CCCCCCCCC1CCCCC1)C1CCCCC1Scaffold Graph level:
CC(CCCCCCCCC1CCCCC1)C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Aromatic polyketides
NP Classifier Class: Catechols with side chains
NP-Likeness score: 0.665
Chemical structure download
