Summary

IMPPAT Phytochemical identifier: IMPHY003980

Phytochemical name: 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,7-dimethoxychromen-2-one

Synonymous chemical names:
isomexoticin, mexoticin, mexoticin [5,7-dimethoxy-8-(2',3'-dihydroxy-3'-methylbutyl)-coumarin]

External chemical identifiers:
CID:821399, ZINC:ZINC000000338233, MolPort-044-723-214

---

Chemical structure information

SMILES:
COc1cc(OC)c2c(c1C[C@@H](C(O)(C)C)O)oc(=O)cc2

InChI:
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-12(21-4)8-11(20-3)9-5-6-14(18)22-15(9)10/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m0/s1

InChIKey:
JVCJUTNJQMKKCK-ZDUSSCGKSA-N

DeepSMILES:
COcccOC))ccc6C[C@@H]CO)C)C))O))))oc=O)cc6

Functional groups:
CO, c=O, cOC, coc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccccc2o1

Scaffold Graph/Node level:
OC1CCC2CCCCC2O1

Scaffold Graph level:
CC1CCC2CCCCC2C1

---

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: 1.645

---

Chemical structure download