Summary

IMPPAT Phytochemical identifier: IMPHY010601

Phytochemical name: Murrayatin

Synonymous chemical names:
2'-isovaleryloxy-3'-hydroxy-3'-methylbutenyl(murrayatin), murrayatin

External chemical identifiers:
CID:13917412, ZINC:ZINC000013334685

---

Chemical structure information

SMILES:
COc1ccc2c(c1C[C@@H](C(O)(C)C)OC(=O)CC(C)C)oc(=O)cc2

InChI:
InChI=1S/C20H26O6/c1-12(2)10-18(22)25-16(20(3,4)23)11-14-15(24-5)8-6-13-7-9-17(21)26-19(13)14/h6-9,12,16,23H,10-11H2,1-5H3/t16-/m0/s1

InChIKey:
XAKVHDMPRFGESG-INIZCTEOSA-N

DeepSMILES:
COcccccc6C[C@@H]CO)C)C))OC=O)CCC)C))))))))oc=O)cc6

Functional groups:
CC(=O)OC, 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: 1.368

---

Chemical structure download