Summary
SMILES: OC[C@H]1O[C@@H](OC([C@H]2Cc3c(O2)c(O)c2c(c3)ccc(=O)o2)(C)C)[C@@H]([C@H]([C@@H]1O)O)OInChI: InChI=1S/C20H24O10/c1-20(2,30-19-15(25)14(24)13(23)10(7-21)27-19)11-6-9-5-8-3-4-12(22)29-17(8)16(26)18(9)28-11/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11-,13-,14+,15-,19+/m1/s1InChIKey: QZUDEXAHKXCIDG-NUUDRHLNSA-N
DeepSMILES: OC[C@H]O[C@@H]OC[C@H]CccO5)cO)ccc6)ccc=O)o6)))))))))))C)C)))[C@@H][C@H][C@@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1ccc2cc3c(cc2o1)OC(COC1CCCCO1)C3
Scaffold Graph/Node level: OC1CCC2CC3CC(COC4CCCCO4)OC3CC2O1
Scaffold Graph level: CC1CCC2CC3CC(CCC4CCCCC4)CC3CC2C1
Functional groups: CO; CO[C@@H](C)OC; c=O; cO; cOC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Coumarins and derivatives
ClassyFire Subclass: Furanocoumarins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Coumarins
NP Classifier Class: Furocoumarins
Synonymous chemical names:isorutarin, leptophylloside
External chemical identifiers:CID:185756; ChEBI:176054; ZINC:ZINC000031502634
Chemical structure download