Summary

IMPPAT Phytochemical identifier: IMPHY014296

Phytochemical name: Apiosylskimmin

Synonymous chemical names:
adicardin

External chemical identifiers:
CID:14236613, ChEMBL:CHEMBL1719219, ZINC:ZINC000031157867, MolPort-006-668-333

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Chemical structure information

SMILES:
OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc(=O)cc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C20H24O12/c21-7-20(27)8-29-19(17(20)26)28-6-12-14(23)15(24)16(25)18(32-12)30-10-3-1-9-2-4-13(22)31-11(9)5-10/h1-5,12,14-19,21,23-27H,6-8H2/t12-,14-,15+,16-,17+,18-,19-,20-/m1/s1

InChIKey:
SXPBJYHKMRWZNA-ZITSYKRSSA-N

DeepSMILES:
OC[C@@]O)CO[C@H][C@@H]5O))OC[C@H]O[C@@H]Occcccc6)oc=O)cc6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, CO[C@H](C)OC, c=O, 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: 2.133

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Chemical structure download