Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005363

Phytochemical name: Puerarin

Synonymous chemical names:
Puerarin, puerarin

External chemical identifiers:
CID:CID_5281807, ChEMBL:CHEMBL486386, ChEBI:CHEBI:8633, ZINC:ZINC000004098745, FDASRS:Z9W8997416, SureChEMBL:SCHEMBL8581666, MolPort-003-939-176

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Chemical structure information

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

InChI:
InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1

InChIKey:
HKEAFJYKMMKDOR-VPRICQMDSA-N

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

Functional groups:
CO, COC, cO, coc, c=O

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS043004, MSBNK-RIKEN_ReSpect-PS043005, MSBNK-RIKEN_ReSpect-PS043007, MSBNK-RIKEN_ReSpect-PS043008, MSBNK-RIKEN_ReSpect-PS043009, MSBNK-RIKEN_ReSpect-PS043012, MSBNK-RIKEN_ReSpect-PS043011, MSBNK-RIKEN_ReSpect-PS043003, MSBNK-Univ_Toyama-TY000030, MSBNK-Univ_Toyama-TY000039, MSBNK-RIKEN_ReSpect-PS043010, MSBNK-RIKEN_ReSpect-PS043001, MSBNK-RIKEN_ReSpect-PS043002, MSBNK-RIKEN-PR100251, MSBNK-BS-BS003332, MSBNK-RIKEN-PR100673, MSBNK-BS-BS003335, MSBNK-BS-BS003336, MSBNK-BS-BS003337, MSBNK-BS-BS003333, MSBNK-RIKEN-PR040163, MSBNK-RIKEN-PR040164, MSBNK-RIKEN-PR040165, MSBNK-RIKEN-PR040166, MSBNK-RIKEN-PR020037, MSBNK-BS-BS003334

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12

Scaffold Graph level:
CC1C(C2CCCCC2)CCC2C(C3CCCCC3)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: 1.746

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Chemical structure download