Summary
IMPPAT Phytochemical identifier: IMPHY008345
Phytochemical name: 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6,7-dimethoxy-3-methyl-, (R)-
Synonymous chemical names:kigelin
External chemical identifiers:CID:22295076, ZINC:ZINC000013480554
Chemical structure information
SMILES:
COc1cc2C[C@@H](C)OC(=O)c2c(c1OC)OInChI:
InChI=1S/C12H14O5/c1-6-4-7-5-8(15-2)11(16-3)10(13)9(7)12(14)17-6/h5-6,13H,4H2,1-3H3/t6-/m1/s1InChIKey:
VXWBNPSAWLNEKD-ZCFIWIBFSA-NDeepSMILES:
COcccC[C@@H]C)OC=O)c6cc%10OC)))OFunctional groups:
cC(=O)OC, cO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21Scaffold Graph/Node level:
OC1OCCC2CCCCC21Scaffold Graph level:
CC1CCCC2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzopyrans
ClassyFire Subclass: 2-benzopyrans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Isocoumarins
NP-Likeness score: 1.664
Chemical structure download