Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001528

Phytochemical name: Afzelin

Synonymous chemical names:
kaempferol-3-o-α-l-rhamnopyranoside, kaempferol 3 -rhamnoside, afzelin, 3-rhamnoglucosylkaempferol, Kaempferol-3-rhamnoside, kaempferol-3-rhamnoside (afzelin), kaempferol-3-rhamnoside, kaempferol-3-o-α-rhamnoside, kaempferol 3-rhamnoside

External chemical identifiers:
CID:CID_5316673, ChEMBL:CHEMBL240528, ChEBI:CHEBI:80790, ZINC:ZINC000015657732, FDASRS:5M86W1YH7O, SureChEMBL:SCHEMBL1689477, MolPort-001-740-515

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O

InChI:
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1

InChIKey:
SOSLMHZOJATCCP-AEIZVZFYSA-N

DeepSMILES:
Occcccc6))cocccO)ccc6c=O)c%10O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS046007, MSBNK-RIKEN_ReSpect-PS046008, MSBNK-RIKEN_ReSpect-PS046009, MSBNK-RIKEN_ReSpect-PS046010, MSBNK-RIKEN_ReSpect-PS046011, MSBNK-RIKEN_ReSpect-PS092601, MSBNK-RIKEN_ReSpect-PS092602, MSBNK-RIKEN_ReSpect-PS092604, MSBNK-RIKEN_ReSpect-PS092603, MSBNK-RIKEN_ReSpect-PS092605, MSBNK-RIKEN_ReSpect-PS092607, MSBNK-RIKEN_ReSpect-PS092608, MSBNK-RIKEN_ReSpect-PS092609, MSBNK-RIKEN_ReSpect-PS092610, MSBNK-RIKEN_ReSpect-PS046006, MSBNK-RIKEN_ReSpect-PS092611, MSBNK-RIKEN_ReSpect-PS046005, MSBNK-Fiocruz-FIO00765, MSBNK-RIKEN_ReSpect-PS046003, MSBNK-RIKEN_ReSpect-PS046004, MSBNK-Fiocruz-FIO00758, MSBNK-Fiocruz-FIO00759, MSBNK-Fiocruz-FIO00760, MSBNK-Fiocruz-FIO00762, MSBNK-Fiocruz-FIO00763, MSBNK-Fiocruz-FIO00764, MSBNK-Fiocruz-FIO00761, MSBNK-Fiocruz-FIO00767, MSBNK-RIKEN-PR100970, MSBNK-RIKEN-PR101007, MSBNK-RIKEN-PR101024, MSBNK-RIKEN_ReSpect-PS046001, MSBNK-RIKEN_ReSpect-PS046002, MSBNK-Fiocruz-FIO00766

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1

Scaffold Graph level:
CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1

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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: Flavonols

NP-Likeness score: 2.075

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Chemical structure download