Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001422

Phytochemical name: Encecalin

Synonymous chemical names:
Encecaline, encecalin (methyleupatoriochromene), encecaline, encecalin

External chemical identifiers:
CID:CID_114703, ChEMBL:CHEMBL451983, ChEBI:CHEBI:4789, ZINC:ZINC000000897924, SureChEMBL:SCHEMBL4310132, MolPort-001-742-371

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Chemical structure information

SMILES:
COc1cc2OC(C)(C)C=Cc2cc1C(=O)C

InChI:
InChI=1S/C14H16O3/c1-9(15)11-7-10-5-6-14(2,3)17-12(10)8-13(11)16-4/h5-8H,1-4H3

InChIKey:
WXVLCNREBFDEKS-UHFFFAOYSA-N

DeepSMILES:
COcccOCC)C)C=Cc6cc%10C=O)C

Functional groups:
cOC, cC=CC, cC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC1

Scaffold Graph/Node level:
C1CCC2OCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Meroterpenoids

NP Classifier Class: Merohemiterpenoids

NP-Likeness score: 1.789

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Chemical structure download