Basic information
- CAS
362516-29-8- Standard SMILES
CCCCC[C@@H](O)/C=C/c1ccccc1/C=C/[C@@H](O)[C@@H](O)CCCC(=O)OC- InChIKey
CHUQDPKHYXGMEB-IQOAYPBESA-N- Molecular formula
- C23H34O5
- Average molar mass
- 390.5 g/mol
- Monoisotopic mass
- 390.24062418
Names & identifiers
- Preferred name
- BLXA4-me
- IUPAC
- methyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate
- English name
- 7-Octenoic acid, 5,6-dihydroxy-8-[2-[(1E,3R)-3-hydroxy-1-octen-1-yl]phenyl]-, methyl ester, (5S,6R,7E)-
- Molecular formula
- C23H34O5
- Molecular weight
- 390.51
Names & synonyms
BLXA4-meBLXA-4-me362516-29-8BLXA4-methyl esterBenzo-lxa4-methyl esterUNII-KA6Q1QB6DBKA6Q1QB6DBMethyl (E,5S,6R)-5,6-dihydroxy-8-[2-[(E,3R)-3-hydroxyoct-1-enyl]phenyl]oct-7-enoate7-Octenoic acid, 5,6-dihydroxy-8-(2-((1E,3R)-3-hydroxy-1-octen-1-yl)phenyl)-, methyl ester, (5S,6R,7E)-SCHEMBL590253CHEMBL273012orb1701018
Show more names
BLXA4BLXA-4BLXA 4BLXA4MEBLXA-4 ME7-Octenoic acid, 5,6-dihydroxy-8-[2-[(1E,3R)-3-hydroxy-1-octen-1-yl]phenyl]-, methyl ester, (5S,6R,7E)-
SCHEMBL29564346CHUQDPKHYXGMEB-IQOAYPBESA-NAKOS040747999DA-51231HY-123642CS-0084107T26838Q27282146
Database identifiers
- CAS
362516-29-8- PubChem CID
- 10222011
- ChEMBL
CHEMBL273012- UNII
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 14
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 474
Physicochemical properties
- Boiling point
- 573.6 · 573.6±50.0 °C(Predicted)
- Density
- 1.115 · 1.115±0.06 g/cm3(Predicted)
- pka
- 13.44 · 13.44±0.20(Predicted)
- FDA UNII
- 6 Q1QB6DB · KA6Q1QB6DB
Chemistry & industry
Applications
UsesBLXA-4-ME is used for gingivitis study[1].
Suppliers3 total
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
3 records
Compound notes
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