Summary

IMPPAT Phytochemical identifier: IMPHY001289

Phytochemical name: Deacetylasperuloside

Synonymous chemical names:
deacetyl asperuloside, deacetylasperuloside, deacetylasperulosidie

External chemical identifiers:
CID:44593378, ChEMBL:CHEMBL462113, ZINC:ZINC000040866822

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H]4[C@H]2C(=C[C@@H]4OC3=O)CO)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C16H20O10/c17-2-5-1-7-10-6(14(22)24-7)4-23-15(9(5)10)26-16-13(21)12(20)11(19)8(3-18)25-16/h1,4,7-13,15-21H,2-3H2/t7-,8+,9+,10-,11+,12-,13+,15-,16-/m0/s1

InChIKey:
BDLDISNCZVBVKG-YYFGDFGFSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@H][C@H]6C=C[C@@H]5OC8=O)))))CO))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, CO[C@H](C)O[C@H]1C[C@@H]2COC(=O)C2=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=CC3C(OC4CCCCO4)OC=C1C23

Scaffold Graph/Node level:
OC1OC2CCC3C(OC4CCCCO4)OCC1C23

Scaffold Graph level:
CC1CC2CCC3C(CC4CCCCC4)CCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 3.095

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Chemical structure download