Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID002396

Phytochemical name: Thermopsoside

Synonymous chemical names:
chrysoeriol 7-glucoside, chrysoeriol-7-o-glucoside, chrysoeriol-7-β-d-glucoside, thermopsoside

External chemical identifiers:
CID:CID_11294177, ChEMBL:CHEMBL486391, ZINC:ZINC000045495236, MolPort-044-754-174

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1

InChIKey:
GAMYVSCDDLXAQW-MIUGBVLSSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6)OC)))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-BS-BS001167, MSBNK-BS-BS001168, MSBNK-IPB_Halle-PN000018

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: 1.867

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Chemical structure download