Summary

IMPPAT Phytochemical identifier: IMPHY014412

Phytochemical name: cis-4-Deoxyannoreticuin

Synonymous chemical names:
cis-4-deoxyannoreticuin

External chemical identifiers:
CID:44559042, ChEMBL:CHEMBL455691

---

Chemical structure information

SMILES:
CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCC(CCCCCCC1=C[C@@H](OC1=O)C)O)O)O

InChI:
InChI=1S/C35H64O6/c1-3-4-5-6-7-8-9-10-11-18-23-31(37)33-25-26-34(41-33)32(38)24-19-14-17-22-30(36)21-16-13-12-15-20-29-27-28(2)40-35(29)39/h27-28,30-34,36-38H,3-26H2,1-2H3/t28-,30?,31-,32+,33-,34+/m0/s1

InChIKey:
JHKNWORCLXKZFL-BJJAQAHOSA-N

DeepSMILES:
CCCCCCCCCCCC[C@@H][C@@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))O)))))))O))))))O

Functional groups:
CC1=CCOC1=O, CO, COC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCCO1

Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty alcohols

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Linear polyketides

NP Classifier Class: Acetogenins

NP-Likeness score: 1.749

---

Chemical structure download