Summary

IMPPAT Phytochemical identifier: IMPHY006210

Phytochemical name: Ostruthol

Synonymous chemical names:
ostruthol

External chemical identifiers:
CID:6441273, ChEMBL:CHEMBL1812644, ChEBI:69831, FDASRS:DRR3UAR32Y, SureChEMBL:SCHEMBL5088602

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H](C(O)(C)C)COc1c2ccoc2cc2c1ccc(=O)o2)/C

InChI:
InChI=1S/C21H22O7/c1-5-12(2)20(23)28-17(21(3,4)24)11-26-19-13-6-7-18(22)27-16(13)10-15-14(19)8-9-25-15/h5-10,17,24H,11H2,1-4H3/b12-5-/t17-/m1/s1

InChIKey:
WXULKGXQMWVWMP-OMLDUKLJSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]CO)C)C))COccccoc5ccc9ccc=O)o6))))))))))))))))))/C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2cc3ccoc3cc2o1

Scaffold Graph/Node level:
OC1CCC2CC3CCOC3CC2O1

Scaffold Graph level:
CC1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Furanocoumarins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Furocoumarins

NP-Likeness score: 1.77

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Chemical structure download