Summary

IMPPAT Phytochemical identifier: IMPHY001745

Phytochemical name: Triphasiol

Synonymous chemical names:
triphasiol

External chemical identifiers:
CID:157953, ChEBI:175421

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Chemical structure information

SMILES:
O=C(C(C)C)Cc1c(OCC(C(O)(C)C)O)ccc2c1oc(=O)cc2

InChI:
InChI=1S/C19H24O6/c1-11(2)14(20)9-13-15(24-10-16(21)19(3,4)23)7-5-12-6-8-17(22)25-18(12)13/h5-8,11,16,21,23H,9-10H2,1-4H3

InChIKey:
DMSHDRKZHASQRO-UHFFFAOYSA-N

DeepSMILES:
O=CCC)C))CccOCCCO)C)C))O))))cccc6oc=O)cc6

Functional groups:
CC(C)=O, CO, c=O, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.44

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Chemical structure download