Summary

IMPPAT Phytochemical identifier: IMPHY013201

Phytochemical name: Ammiol glucoside

Synonymous chemical names:
ammiol glucoside

External chemical identifiers:
CID:14377805, ZINC:ZINC000031156000, FDASRS:L7QP4Q03Y2

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)c(OC)c2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H22O11/c1-26-16-9-3-4-28-17(9)19(27-2)18-12(16)10(22)5-8(30-18)7-29-20-15(25)14(24)13(23)11(6-21)31-20/h3-5,11,13-15,20-21,23-25H,6-7H2,1-2H3/t11-,13-,14+,15-,20-/m1/s1

InChIKey:
CLABIQPMDJOSBJ-ZHQGELOASA-N

DeepSMILES:
OC[C@H]O[C@@H]OCccc=O)cco6)cOC))ccc6OC)))cco5)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(COC2CCCCO2)oc2cc3occc3cc12

Scaffold Graph/Node level:
OC1CC(COC2CCCCO2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(CCC2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.917

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Chemical structure download