Summary

IMPPAT Phytochemical identifier: IMPHY014009

Phytochemical name: Ammirin

Synonymous chemical names:
ammirin

External chemical identifiers:
CID:759292, ChEMBL:CHEMBL306543, ZINC:ZINC000000225559, MolPort-002-526-072

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Chemical structure information

SMILES:
CC(=C)[C@H]1Cc2c(O1)cc1c(c2)ccc(=O)o1

InChI:
InChI=1S/C14H12O3/c1-8(2)11-6-10-5-9-3-4-14(15)17-12(9)7-13(10)16-11/h3-5,7,11H,1,6H2,2H3/t11-/m1/s1

InChIKey:
VMWUHWZFDITAOL-LLVKDONJSA-N

DeepSMILES:
CC=C)[C@H]CccO5)cccc6)ccc=O)o6

Functional groups:
C=C(C)C, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC3

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins, Simple coumarins

NP-Likeness score: 1.483

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Chemical structure download