Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006141

Phytochemical name: Omacetaxine mepesuccinate

Synonymous chemical names:
homoharringtonine

External chemical identifiers:
CID:CID_285033, ChEMBL:CHEMBL46286, ChEBI:CHEBI:71019, ZINC:ZINC000026011099, FDASRS:6FG8041S5B, SureChEMBL:SCHEMBL12745687, MolPort-003-983-592

---

Chemical structure information

SMILES:
COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O

InChI:
InChI=1S/C29H39NO9/c1-27(2,33)8-5-10-29(34,16-23(31)36-4)26(32)39-25-22(35-3)15-28-9-6-11-30(28)12-7-18-13-20-21(38-17-37-20)14-19(18)24(25)28/h13-15,24-25,33-34H,5-12,16-17H2,1-4H3/t24-,25-,28+,29-/m1/s1

InChIKey:
HYFHYPWGAURHIV-JFIAXGOJSA-N

DeepSMILES:
COC=O)C[C@@]C=O)O[C@@H]C=C[C@@][C@@H]5cccOCOc5cc9CCN%14CCC%17))))))))))))))))))OC))))))CCCCO)C)C)))))O

Functional groups:
COC(C)=O, CO, COC(=CC)C, c1cOCO1, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA003176, MSBNK-NaToxAq-NA003177, MSBNK-NaToxAq-NA003178, MSBNK-NaToxAq-NA003175, MSBNK-NaToxAq-NA003543, MSBNK-NaToxAq-NA003541, MSBNK-NaToxAq-NA003542, MSBNK-NaToxAq-NA003539, MSBNK-NaToxAq-NA003174, MSBNK-NaToxAq-NA003540, MSBNK-NaToxAq-NA002797, MSBNK-NaToxAq-NA002399, MSBNK-NaToxAq-NA002400, MSBNK-NaToxAq-NA002401, MSBNK-NaToxAq-NA002402, MSBNK-NaToxAq-NA002798, MSBNK-NaToxAq-NA002794, MSBNK-NaToxAq-NA002795, MSBNK-NaToxAq-NA002796, MSBNK-NaToxAq-NA002403

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CCCN2CCc2cc4c(cc2C3C1)OCO4

Scaffold Graph/Node level:
C1CC2C3CC4OCOC4CC3CCN3CCCC23C1

Scaffold Graph level:
C1CC2CC3CCC4CCCC45CCCC5C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Cephalotaxus alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Cephalotaxus alkaloids

NP-Likeness score: 2.02

---

Chemical structure download