Summary
SMILES: OC[C@H]1Oc2ccc(cc2O[C@@H]1c1ccc(c(c1)OC)O)[C@H]1Oc2cc(O)cc(c2C(=O)[C@@H]1O)OInChI: InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23+,24-,25-/m1/s1InChIKey: SEBFKMXJBCUCAI-HKTJVKLFSA-N
DeepSMILES: OC[C@H]Occcccc6O[C@@H]%10cccccc6)OC)))O)))))))))[C@H]OcccO)ccc6C=O)[C@@H]%10O))))O
Scaffold Graph/Node/Bond level: O=C1CC(c2ccc3c(c2)OC(c2ccccc2)CO3)Oc2ccccc21
Scaffold Graph/Node level: OC1CC(C2CCC3OCC(C4CCCCC4)OC3C2)OC2CCCCC12
Scaffold Graph level: CC1CC(C2CCC3CCC(C4CCCCC4)CC3C2)CC2CCCCC12
Functional groups: CO; cC(C)=O; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lignans, neolignans and related compoundsClassyFire Class: Flavonolignans
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans|Flavonoids
NP Classifier Class: Dihydroflavonols|Flavonolignans
Synonymous chemical names:silibinin, silybin, silymarin (flavanol lignin mixture)
External chemical identifiers:CID:31553; ChEMBL:CHEMBL431701; ChEBI:9144; ZINC:ZINC000002033589; FDASRS:33X338MNE4; SureChEMBL:SCHEMBL324884; MolPort-001-741-606
Chemical structure download