Summary

IMPPAT Phytochemical identifier: IMPHY004423

Phytochemical name: Nordentatin

Synonymous chemical names:
nordentatin

External chemical identifiers:
CID:5320206, ChEMBL:CHEMBL509649, MolPort-047-145-419

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Chemical structure information

SMILES:
C=CC(c1c(O)c2C=CC(Oc2c2c1oc(=O)cc2)(C)C)(C)C

InChI:
InChI=1S/C19H20O4/c1-6-18(2,3)14-15(21)11-9-10-19(4,5)23-16(11)12-7-8-13(20)22-17(12)14/h6-10,21H,1H2,2-5H3

InChIKey:
FREXEHTVBRSRGJ-UHFFFAOYSA-N

DeepSMILES:
C=CCccO)cC=CCOc6cc%10oc=O)cc6))))))))C)C)))))))C)C

Functional groups:
C=CC, c=O, cC=CC, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c3c(ccc2o1)C=CCO3

Scaffold Graph/Node level:
OC1CCC2C(CCC3CCCOC32)O1

Scaffold Graph level:
CC1CCC2C(CCC3CCCCC32)C1

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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: 2.864

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Chemical structure download