Summary

IMPPAT Phytochemical identifier: IMPHY009026

Phytochemical name: 5-O-Methylalloptaeroxylin

Synonymous chemical names:
perforatin a

External chemical identifiers:
CID:441968, ChEMBL:CHEMBL2164965, ChEBI:2108

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Chemical structure information

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

InChI:
InChI=1S/C16H16O4/c1-9-7-11(17)14-13(18-4)8-12-10(15(14)19-9)5-6-16(2,3)20-12/h5-8H,1-4H3

InChIKey:
KADZFFQFRJPWDH-UHFFFAOYSA-N

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

Functional groups:
c=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: 2.483

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Chemical structure download