Summary

IMPPAT Phytochemical identifier: IMPHY004743

Phytochemical name: Apigenin 7,4'-diglucoside

Synonymous chemical names:
apigenin 7,4'-diglucoside

External chemical identifiers:
CID:44257819, SureChEMBL:SCHEMBL3371786

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2ccc(cc2)c2cc(=O)c3c(o2)cc(cc3O)O[C@@H]2O[C@@H](CO)[C@H](C(C2O)O)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C27H30O15/c28-8-17-20(32)22(34)24(36)26(41-17)38-11-3-1-10(2-4-11)15-7-14(31)19-13(30)5-12(6-16(19)40-15)39-27-25(37)23(35)21(33)18(9-29)42-27/h1-7,17-18,20-30,32-37H,8-9H2/t17?,18-,20+,21+,22?,23?,24?,25?,26+,27+/m0/s1

InChIKey:
LBSOMIGNTZVUQN-UVIFBZHRSA-N

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

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

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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: 1.345

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Chemical structure download