Summary

IMPPAT Phytochemical identifier: IMPHY013586

Phytochemical name: Acetyldihydromicromelin A

Synonymous chemical names:
acetyldihydromicromelin a

External chemical identifiers:
CID:91885241, ZINC:ZINC000096023607, MolPort-035-705-763

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1[C@H]1O[C@@H]([C@]2([C@@H]1O2)C)OC(=O)C

InChI:
InChI=1S/C17H16O7/c1-8(18)21-16-17(2)15(24-17)14(23-16)10-6-9-4-5-13(19)22-11(9)7-12(10)20-3/h4-7,14-16H,1-3H3/t14-,15-,16+,17-/m1/s1

InChIKey:
CONQHOKMRSEOCW-WCXIOVBPSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10[C@H]O[C@@H][C@][C@@H]5O3))C))OC=O)C

Functional groups:
CC(=O)O[C@H]1OC[C@H]2O[C@]21C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(C3OCC4OC43)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(C3OCC4OC43)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CCC4CC43)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.758

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Chemical structure download