Summary

IMPPAT Phytochemical identifier: IMPHY001381

Phytochemical name: Anomalin

Synonymous chemical names:
anomalin

External chemical identifiers:
CID:10251869, ChEMBL:CHEMBL1610853, ZINC:ZINC000008829761, MolPort-046-937-298

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1c2c(ccc3c2oc(=O)cc3)OC([C@@H]1OC(=O)/C(=CC)/C)(C)C)/C

InChI:
InChI=1S/C24H26O7/c1-7-13(3)22(26)29-20-18-16(11-9-15-10-12-17(25)28-19(15)18)31-24(5,6)21(20)30-23(27)14(4)8-2/h7-12,20-21H,1-6H3/b13-7-,14-8-/t20-,21-/m1/s1

InChIKey:
PNTWXEIQXBRCPS-IOWUNYDSSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]cccccc6oc=O)cc6))))))))OC[C@@H]6OC=O)/C=CC))/C)))))C)C))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)CCCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCCCC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1

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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

NP-Likeness score: 2.138

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Chemical structure download