Summary

IMPPAT Phytochemical identifier: IMPHY004748

Phytochemical name: Flavocannabiside

Synonymous chemical names:
flavocannabiside

External chemical identifiers:
CID:44257930

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Chemical structure information

SMILES:
OCC1O[C@H](C([C@H]([C@@H]1O)O)O[C@@H]1OC(CO)[C@H]([C@@H](C1O)O)O)c1c(O)cc(c2c1oc(cc2=O)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C27H30O16/c28-6-15-20(36)22(38)26(43-27-23(39)21(37)19(35)16(7-29)42-27)25(41-15)18-12(33)4-11(32)17-13(34)5-14(40-24(17)18)8-1-2-9(30)10(31)3-8/h1-5,15-16,19-23,25-33,35-39H,6-7H2/t15?,16?,19-,20-,21+,22+,23?,25+,26?,27+/m1/s1

InChIKey:
QQBFHNKJGBCSLG-MRKHJIBXSA-N

DeepSMILES:
OCCO[C@H]C[C@H][C@@H]6O))O))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))ccO)cccc6occc6=O)))cccccc6)O))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=c1cc(-c2ccccc2)oc2c(C3OCCCC3OC3CCCCO3)cccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1OCCCC1OC1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1CC1CCCCC1

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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: Flavones

NP-Likeness score: 1.917

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Chemical structure download