Summary

IMPPAT Phytochemical identifier: IMPHY012643

Phytochemical name: Aegelinol

Synonymous chemical names:
aegelinol

External chemical identifiers:
CID:600671, ChEMBL:CHEMBL4129793, ChEBI:167957, SureChEMBL:SCHEMBL3895912, MolPort-003-820-436

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Chemical structure information

SMILES:
O=c1ccc2c(o1)cc1c(c2)CC(C(O1)(C)C)O

InChI:
InChI=1S/C14H14O4/c1-14(2)12(15)6-9-5-8-3-4-13(16)17-10(8)7-11(9)18-14/h3-5,7,12,15H,6H2,1-2H3

InChIKey:
BGXFQDFSVDZUIW-UHFFFAOYSA-N

DeepSMILES:
O=ccccco6)cccc6)CCCO6)C)C))O

Functional groups:
CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Pyranocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Pyranocoumarins, Simple coumarins

NP-Likeness score: 2.095

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Chemical structure download