Summary

IMPPAT Phytochemical identifier: IMPHY008831

Phytochemical name: Pyranofoline

Synonymous chemical names:
pyranofoline

External chemical identifiers:
CID:9798626, ChEMBL:CHEMBL1668600, ZINC:ZINC000014684030

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Chemical structure information

SMILES:
COc1c2OC(C)(C)C=Cc2c(c2c1n(C)c1c(c2=O)cccc1O)O

InChI:
InChI=1S/C20H19NO5/c1-20(2)9-8-11-17(24)13-15(19(25-4)18(11)26-20)21(3)14-10(16(13)23)6-5-7-12(14)22/h5-9,22,24H,1-4H3

InChIKey:
CTPJHHASTKGQAW-UHFFFAOYSA-N

DeepSMILES:
COccOCC)C)C=Cc6ccc%10nC)ccc6=O))cccc6O))))))))))O

Functional groups:
c=O, cC=CC, cO, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2[nH]c2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2NC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3CC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Acridone alkaloids

NP-Likeness score: 2.323

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Chemical structure download