Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000008

Phytochemical name: Gossypin

Synonymous chemical names:
Gossypin, gossypetin-8-glucoside, Gossypetin-8-glucoside, gossypin

External chemical identifiers:
CID:CID_5281621, ChEMBL:CHEMBL402915, ChEBI:CHEBI:5525, ZINC:ZINC000004098515, FDASRS:A3Q367XWX9, SureChEMBL:SCHEMBL1156121, MolPort-009-752-656

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(O)cc(c3c2oc(c2ccc(c(c2)O)O)c(c3=O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1

InChIKey:
SJRXVLUZMMDCNG-KKPQBLLMSA-N

DeepSMILES:
OC[C@H]O[C@@H]OccO)cccc6occccccc6)O))O)))))cc6=O))O))))))O))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS084807, MSBNK-RIKEN_ReSpect-PS084806, MSBNK-RIKEN_ReSpect-PS084805, MSBNK-RIKEN_ReSpect-PS084804, MSBNK-RIKEN_ReSpect-PS084801, MSBNK-RIKEN-PR100800, MSBNK-RIKEN-PR100353, MSBNK-RIKEN_ReSpect-PS084802

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C(OC3CCCCO3)CCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CCCC12

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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: 2.177

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Chemical structure download