Summary
IMPPAT Phytochemical identifier: IMPHY013177
Phytochemical name: methyl (2S,3S,4S,5R,6S)-6-((5,6-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
Synonymous chemical names:scutellarin methyl ester
External chemical identifiers:CID:14162694, SureChEMBL:SCHEMBL18437915
Chemical structure information
SMILES:
COC(=O)C1OC(Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccc(cc2)O)C(C(C1O)O)OInChI:
InChI=1S/C22H20O12/c1-31-21(30)20-18(28)17(27)19(29)22(34-20)33-13-7-12-14(16(26)15(13)25)10(24)6-11(32-12)8-2-4-9(23)5-3-8/h2-7,17-20,22-23,25-29H,1H3InChIKey:
LNIVUWPCHRNJLG-UHFFFAOYSA-NDeepSMILES:
COC=O)COCOcccoccc=O)c6cc%10O))O)))))cccccc6))O)))))))))))CCC6O))O))OFunctional groups:
CO, COC(C)=O, c=O, cO, cOC(C)OC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
NP-Likeness score: 1.758
Chemical structure download
