Summary

IMPPAT Phytochemical identifier: IMPHY009065

Phytochemical name: 5-Methoxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromene-2-carboxylic acid

Synonymous chemical names:
perforatic acid

External chemical identifiers:
CID:125232, ChEMBL:CHEMBL2164949

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2c2c1c(=O)cc(o2)C(=O)O

InChI:
InChI=1S/C16H14O6/c1-16(2)5-4-8-10(22-16)7-11(20-3)13-9(17)6-12(15(18)19)21-14(8)13/h4-7H,1-3H3,(H,18,19)

InChIKey:
CYENPHRRKQQAOP-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10c=O)cco6)C=O)O

Functional groups:
c=O, cC(=O)O, cC=CC, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2c3c(ccc12)OCC=C3

Scaffold Graph/Node level:
OC1CCOC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CCCC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 2.102

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Chemical structure download