Summary

IMPPAT Phytochemical identifier: IMPHY004686

Phytochemical name: Mesuol

Synonymous chemical names:
mesuol, mesuol(5,7-dihydroxy-8-isopentenyl-6-isobutyryl-4-phenylcoumarin)

External chemical identifiers:
CID:5277586, ChEMBL:CHEMBL197069

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(C(=O)C(C)C)c(c2c1oc(=O)cc2c1ccccc1)O)C

InChI:
InChI=1S/C24H24O5/c1-13(2)10-11-16-22(27)20(21(26)14(3)4)23(28)19-17(12-18(25)29-24(16)19)15-8-6-5-7-9-15/h5-10,12,14,27-28H,11H2,1-4H3

InChIKey:
IWUNXYBEJCJQHB-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cC=O)CC)C)))ccc6oc=O)cc6cccccc6))))))))))))O)))))))C

Functional groups:
CC=C(C)C, c=O, cC(C)=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)c2ccccc2o1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)C2CCCCC2O1

Scaffold Graph level:
CC1CC2CCCCC2C(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Neoflavonoids

ClassyFire Subclass: Prenylated neoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.618

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Chemical structure download