Summary

IMPPAT Phytochemical identifier: IMPHY013453

Phytochemical name: Sexangularetin 3-glucoside

Synonymous chemical names:
sexangularetin-3-glucoside

External chemical identifiers:
CID:44259923

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Chemical structure information

SMILES:
OCC1O[C@H](Oc2c(oc3c(c2=O)c(O)cc(c3OC)O)c2ccc(cc2)O)C(C([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O12/c1-31-19-11(26)6-10(25)13-15(28)21(18(33-20(13)19)8-2-4-9(24)5-3-8)34-22-17(30)16(29)14(27)12(7-23)32-22/h2-6,12,14,16-17,22-27,29-30H,7H2,1H3/t12?,14-,16?,17?,22-/m1/s1

InChIKey:
LZSGYESPQHEVBU-LUBREZGKSA-N

DeepSMILES:
OCCO[C@H]Occoccc6=O))cO)ccc6OC)))O)))))))cccccc6))O))))))))CC[C@@H]6O))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=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: 2.153

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Chemical structure download