Summary

IMPPAT Phytochemical identifier: IMPHY008183

Phytochemical name: Malkanguniol

Synonymous chemical names:
malkanguniol

External chemical identifiers:
CID:6325578, ZINC:ZINC000038321800

---

Chemical structure information

SMILES:
OC[C@]12[C@@H](O)CC[C@H]([C@]32C[C@@H]([C@@H]([C@@H]1O)O)C(O3)(C)C)C

InChI:
InChI=1S/C15H26O5/c1-8-4-5-10(17)14(7-16)12(19)11(18)9-6-15(8,14)20-13(9,2)3/h8-12,16-19H,4-7H2,1-3H3/t8-,9+,10+,11+,12+,14+,15+/m1/s1

InChIKey:
WJQYICKGOFSICL-AUBQNCGKSA-N

DeepSMILES:
OC[C@@][C@@H]O)CC[C@H][C@@]6C[C@@H][C@@H][C@@H]%10O))O))CO5)C)C)))))C

Functional groups:
CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph/Node level:
C1CCC23CC(CCC2C1)CO3

Scaffold Graph level:
C1CCC23CCC(CCC2C1)C3

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Agarofuran sesquiterpenoids

NP-Likeness score: 3.522

---

Chemical structure download