Summary

IMPPAT Phytochemical identifier: IMPHY004706

Phytochemical name: Pueraria glycoside 2

Synonymous chemical names:
puerariaglycoside 2

External chemical identifiers:
CID:44257210

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Chemical structure information

SMILES:
OC1C(O)[C@H](O)[C@@H](O[C@H]1c1c(O)ccc2c1occ(c2=O)c1ccc(cc1)O)CO[C@@H]1OC[C@H]([C@@H](C1O)O)O

InChI:
InChI=1S/C26H28O13/c27-11-3-1-10(2-4-11)13-7-36-24-12(18(13)30)5-6-14(28)17(24)25-22(34)21(33)20(32)16(39-25)9-38-26-23(35)19(31)15(29)8-37-26/h1-7,15-16,19-23,25-29,31-35H,8-9H2/t15-,16+,19+,20-,21?,22?,23?,25+,26+/m1/s1

InChIKey:
YCFQXQCEEPCZMO-RKVNDIMQSA-N

DeepSMILES:
OCCO)[C@H]O)[C@@H]O[C@H]6ccO)cccc6occc6=O))cccccc6))O))))))))))))))))CO[C@@H]OC[C@H][C@@H]C6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCC(COC4CCCCO4)O3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCC(COC4CCCCO4)O3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCC(CCC4CCCCC4)C3)CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflavonoid c-glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.856

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Chemical structure download