Summary

IMPPAT Phytochemical identifier: IMPHY009115

Phytochemical name: Vogelin

Synonymous chemical names:
vogelin

External chemical identifiers:
CID:44259744, ChEBI:168152

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Chemical structure information

SMILES:
COc1c(O)c(O)cc2c1c(=O)c(c(o2)c1ccc(cc1)O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O

InChI:
InChI=1S/C22H22O11/c1-8-14(24)17(27)19(29)22(31-8)32-10-5-3-9(4-6-10)20-18(28)16(26)13-12(33-20)7-11(23)15(25)21(13)30-2/h3-8,14,17,19,22-25,27-29H,1-2H3/t8?,14-,17?,19-,22-/m0/s1

InChIKey:
COJAFCZHQKNUSI-CHSYGBCRSA-N

DeepSMILES:
COccO)cO)ccc6c=O)cco6)cccccc6))O[C@@H]OCC)[C@@H]C[C@@H]6O))O))O)))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3)CC2)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: 1.951

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Chemical structure download