Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003169

Phytochemical name: Apigenin 7,4'-diglucuronide

Synonymous chemical names:
4,7-di-o-beta-d-glucuronoside-4,5,7-trihydroxyflavone

External chemical identifiers:
CID:CID_44257817

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Chemical structure information

SMILES:
OC(=O)C1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](C(=O)O)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16?,17?,18-,19-,20?,21?,22?,23+,26+,27+/m0/s1

InChIKey:
QBUOTXXACHDTNW-PSXJXOKRSA-N

DeepSMILES:
OC=O)CO[C@@H]Occcccc6))ccc=O)cco6)cccc6O)))O[C@@H]O[C@@H]C=O)O))[C@H]CC6O))O))O))))))))))))))))))CC[C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)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: 1.178

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Chemical structure download