Summary

IMPPAT Phytochemical identifier: IMPHY005927

Phytochemical name: Cannabiscitrin

Synonymous chemical names:
cannabiscitrin, myricetin glucoside cannabiscitrin

External chemical identifiers:
CID:5486615, ChEBI:75816, ZINC:ZINC000039204543, MolPort-047-581-922

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(cc(c2O)O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O13/c22-5-12-15(27)17(29)19(31)21(34-12)33-11-2-6(1-9(25)14(11)26)20-18(30)16(28)13-8(24)3-7(23)4-10(13)32-20/h1-4,12,15,17,19,21-27,29-31H,5H2/t12-,15-,17+,19-,21-/m1/s1

InChIKey:
ZJYAVUPWMNHHEU-GFOOFYSOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))O)))cocccO)ccc6c=O)c%10O))))O))))))))))))[C@@H][C@H][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(-c2cccc(OC3CCCCO3)c2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCCCO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCCCC3)C2)CC2CCCCC12

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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: 2.305

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Chemical structure download