Summary

IMPPAT Phytochemical identifier: IMPHY008384

Phytochemical name: Muricatin

Synonymous chemical names:
muricatin

External chemical identifiers:
CID:102090415, ZINC:ZINC000105368812

---

Chemical structure information

SMILES:
OCC(=C)C(=O)O[C@H]1CC(=C)[C@H]2[C@@H]([C@@H]3[C@@H]1C(=C)C(=O)O3)[C@@H]([C@H](C2)O)C

InChI:
InChI=1S/C19H24O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h10,12-17,20-21H,1-2,4-7H2,3H3/t10-,12+,13+,14+,15+,16-,17-/m1/s1

InChIKey:
LUUQJBCYJIHGPD-PDGWKQKYSA-N

DeepSMILES:
OCC=C)C=O)O[C@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@@H][C@H]C5)O))C

Functional groups:
C=C(C)C, C=C(C)C(=O)OC, C=C1CCOC1=O, CO

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2C(=C)C(=O)OC2C2CCCC12

Scaffold Graph/Node level:
CC1CCC2C(C)C(O)OC2C2CCCC12

Scaffold Graph level:
CC1CC2C(CCC(C)C3CCCC32)C1C

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.514

---

Chemical structure download