Summary
IMPPAT Phytochemical identifier: IMPHY002829
Phytochemical name: Phyllodulcin
Synonymous chemical names:phyllodulcin
External chemical identifiers:CID:146694, ChEMBL:CHEMBL303483, ChEBI:8179, ZINC:ZINC000004098632, FDASRS:9DDW04R41V, SureChEMBL:SCHEMBL92727, MolPort-042-681-563
Chemical structure information
SMILES:
COc1ccc(cc1O)[C@@H]1OC(=O)c2c(C1)cccc2OInChI:
InChI=1S/C16H14O5/c1-20-13-6-5-9(7-12(13)18)14-8-10-3-2-4-11(17)15(10)16(19)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m1/s1InChIKey:
PBILBHLAPJTJOT-CQSZACIVSA-NDeepSMILES:
COcccccc6O)))[C@@H]OC=O)ccC6)cccc6OFunctional groups:
cC(=O)OC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OC(c2ccccc2)Cc2ccccc21Scaffold Graph/Node level:
OC1OC(C2CCCCC2)CC2CCCCC21Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Phenols
ClassyFire Subclass: Methoxyphenols
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Isocoumarins
NP-Likeness score: 1.339
Chemical structure download
