Summary
IMPPAT Phytochemical identifier: IMPHY014523
Phytochemical name: 7-Hydroxyhinokinin
Synonymous chemical names:7-hydroxyhinokinin
External chemical identifiers:CID:100935372
Chemical structure information
SMILES:
O=C1OC[C@@H]([C@@H]1C(c1ccc2c(c1)OCO2)O)Cc1cc2OCOc2cc1OInChI:
InChI=1S/C20H18O8/c21-13-6-17-16(27-9-28-17)5-11(13)3-12-7-24-20(23)18(12)19(22)10-1-2-14-15(4-10)26-8-25-14/h1-2,4-6,12,18-19,21-22H,3,7-9H2/t12-,18+,19?/m0/s1InChIKey:
FQOAFBZCAGMDDR-QZQNXRISSA-NDeepSMILES:
O=COC[C@@H][C@@H]5Ccccccc6)OCO5))))))))O)))CcccOCOc5cc9OFunctional groups:
CO, COC(C)=O, c1cOCO1, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccc2c(c1)OCO2Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCC2OCOC2C1Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCC2CCCC2C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Furanoid lignans
ClassyFire Subclass: Tetrahydrofuran lignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
NP-Likeness score: 1.323
Chemical structure download
