Summary

IMPPAT Phytochemical identifier: IMPHY003082

Phytochemical name: Oroxindin

Synonymous chemical names:
5-hydroxy-8-methoxy-7-o-beta-d-glucuronyl-flavone (oroxindin), 5-hydroxy-8-methoxy-7-o-β-d-glucuronyl-flavone (oroxindin), oroxindin, wogonin, 7-o-glucuronide, wogonin-7-o-glucuronide

External chemical identifiers:
CID:3084961, ChEMBL:CHEMBL464732, ChEBI:61282, ZINC:ZINC000028537647, FDASRS:ETX4944Z3R, MolPort-001-740-697

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Chemical structure information

SMILES:
COc1c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)cc(c2c1oc(cc2=O)c1ccccc1)O

InChI:
InChI=1S/C22H20O11/c1-30-18-13(32-22-17(27)15(25)16(26)20(33-22)21(28)29)8-11(24)14-10(23)7-12(31-19(14)18)9-5-3-2-4-6-9/h2-8,15-17,20,22,24-27H,1H3,(H,28,29)/t15-,16-,17+,20-,22+/m0/s1

InChIKey:
LNOHXHDWGCMVCO-NTKSAMNMSA-N

DeepSMILES:
COccO[C@@H]O[C@H]C=O)O))[C@H][C@@H][C@H]6O))O))O))))))cccc6occc6=O)))cccccc6))))))))))O

Functional groups:
CC(=O)O, CO, c=O, cO, cOC, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 1.722

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Chemical structure download