Summary

IMPPAT Phytochemical identifier: IMPHY015093

Phytochemical name: (-)-trans-Khellactone

Synonymous chemical names:
trans-khellactone

External chemical identifiers:
CID:9992853, ChEMBL:CHEMBL72096, ZINC:ZINC000001708422, FDASRS:CIJ6HK1AGB

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Chemical structure information

SMILES:
O=c1ccc2c(o1)c1c(cc2)OC([C@@H]([C@H]1O)O)(C)C

InChI:
InChI=1S/C14H14O5/c1-14(2)13(17)11(16)10-8(19-14)5-3-7-4-6-9(15)18-12(7)10/h3-6,11,13,16-17H,1-2H3/t11-,13+/m0/s1

InChIKey:
HKXQUNNSKMWIKJ-WCQYABFASA-N

DeepSMILES:
O=ccccco6)cccc6))OC[C@@H][C@H]6O))O))C)C

Functional groups:
CO, 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: 2.214

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Chemical structure download