Summary

IMPPAT Phytochemical identifier: IMPHY010876

Phytochemical name: Hymexelsin

Synonymous chemical names:
7-o-(beta-d-glucopyranosyl)-6-methoxy cumarin, hymexelsin, hymexelsin (apioglucoside of scopoletin)

External chemical identifiers:
CID:14136086, ZINC:ZINC000067912196

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Chemical structure information

SMILES:
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3/t13-,15-,16+,17-,18+,19-,20-,21-/m1/s1

InChIKey:
DCERMUGUBKSKBM-DSEJFMNZSA-N

DeepSMILES:
COcccccc=O)oc6cc%10O[C@@H]O[C@H]CO[C@@H]OC[C@][C@H]5O))O)CO))))))))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OC3CCCC(COC4CCCO4)O3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CCCC(COC4CCCO4)O3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CCCC(CCC4CCCC4)C3)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 2.102

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Chemical structure download