Summary

IMPPAT Phytochemical identifier: IMPHY016921

Phytochemical name: Dentatin

Synonymous chemical names:
dentatin

External chemical identifiers:
CID:342801, ChEMBL:CHEMBL552132, ChEBI:69939, MolPort-047-145-209

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Chemical structure information

SMILES:
C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc(=O)cc2)OC)(C)C

InChI:
InChI=1S/C20H22O4/c1-7-19(2,3)15-17-12(8-9-14(21)23-17)16(22-6)13-10-11-20(4,5)24-18(13)15/h7-11H,1H2,2-6H3

InChIKey:
QBFYQVZGIDUNIY-UHFFFAOYSA-N

DeepSMILES:
C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6))))))OC))))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3c(cc2o1)OCC=C3

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: Simple coumarins

NP-Likeness score: 2.635

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Chemical structure download