Summary

IMPPAT Phytochemical identifier: IMPHY007363

Phytochemical name: Skimmin

Synonymous chemical names:
skimmin

External chemical identifiers:
CID:99693, ChEMBL:CHEMBL526377, ZINC:ZINC000001559620, FDASRS:H072F03PQN, SureChEMBL:SCHEMBL1944336, MolPort-000-881-167

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Chemical structure information

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

InChI:
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1

InChIKey:
VPAOSFFTKWUGAD-TVKJYDDYSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc(OC3CCCCO3)cc2o1

Scaffold Graph/Node level:
OC1CCC2CCC(OC3CCCCO3)CC2O1

Scaffold Graph level:
CC1CCC2CCC(CC3CCCCC3)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: 1.757

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Chemical structure download