Summary

IMPPAT Phytochemical identifier: IMPHY013602

Phytochemical name: Epoxysuberosin

Synonymous chemical names:
epoxysuberosin

External chemical identifiers:
CID:101119215

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Chemical structure information

SMILES:
COc1cc2oc(=O)ccc2cc1[C@@H]1OC1(C)C

InChI:
InChI=1S/C14H14O4/c1-14(2)13(18-14)9-6-8-4-5-12(15)17-10(8)7-11(9)16-3/h4-7,13H,1-3H3/t13-/m0/s1

InChIKey:
ACDYKNCYYMDLKV-ZDUSSCGKSA-N

DeepSMILES:
COcccoc=O)ccc6cc%10[C@@H]OC3C)C

Functional groups:
c=O, cOC, c[C@@H]1OC1(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc(C3CO3)ccc2o1

Scaffold Graph/Node level:
OC1CCC2CC(C3CO3)CCC2O1

Scaffold Graph level:
CC1CCC2CC(C3CC3)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: Pyranocoumarins, Simple coumarins

NP-Likeness score: 1.12

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Chemical structure download