Summary

IMPPAT Phytochemical identifier: IMPHY007403

Phytochemical name: Canescin A

Synonymous chemical names:
canescin

External chemical identifiers:
CID:90470500, ZINC:ZINC000013382947

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Chemical structure information

SMILES:
CO[C@@H]1C[C@H](OC1=O)c1c(O)cc2c(c1O)c(=O)oc(c2)C

InChI:
InChI=1S/C15H14O7/c1-6-3-7-4-8(16)12(13(17)11(7)15(19)21-6)9-5-10(20-2)14(18)22-9/h3-4,9-10,16-17H,5H2,1-2H3/t9-,10+/m0/s1

InChIKey:
RIGNEELUCYJHBN-VHSXEESVSA-N

DeepSMILES:
CO[C@@H]C[C@H]OC5=O)))ccO)cccc6O))c=O)occ6)C

Functional groups:
COC, COC(C)=O, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(c2ccc3ccoc(=O)c3c2)O1

Scaffold Graph/Node level:
OC1CCC(C2CCC3CCOC(O)C3C2)O1

Scaffold Graph level:
CC1CCC(C2CCC3CCCC(C)C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isocoumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Isocoumarins

NP-Likeness score: 2.092

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Chemical structure download