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67920-52-9 molecular structure
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sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate

ChemBase ID: 73021
Molecular Formular: C9H9NaO5
Molecular Mass: 220.15453
Monoisotopic Mass: 220.03476767
SMILES and InChIs

SMILES:
c1(c(ccc(c1)CC(C(=O)[O-])O)O)O.[Na+]
Canonical SMILES:
[O-]C(=O)C(Cc1ccc(c(c1)O)O)O.[Na+]
InChI:
InChI=1S/C9H10O5.Na/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14;/h1-3,8,10-12H,4H2,(H,13,14);/q;+1/p-1
InChIKey:
ZMMKVDBZTXUHFO-UHFFFAOYSA-M

Cite this record

CBID:73021 http://www.chembase.cn/molecule-73021.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
IUPAC Traditional name
sodium 3-(3,4-dihydroxyphenyl)lactate
Synonyms
Sodium Danshensu
CAS Number
67920-52-9
PubChem SID
162037941
PubChem CID
23711819

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Selleck Chemicals
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Data Source Data ID
PubChem 23711819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2582247  H Acceptors
H Donor LogD (pH = 5.5) -1.6451274 
LogD (pH = 7.4) -2.8628397  Log P 0.57736623 
Molar Refractivity 58.2577 cm3 Polarizability 18.198748 Å3
Polar Surface Area 100.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
-20°C expand Show data source
Salt Data
Sodium salt expand Show data source

DETAILS

DETAILS

Selleck Chemicals Selleck Chemicals
Selleck Chemicals - S2401 external link
Research Area: Neurological Disease
Biological Activity:
Sodium Danshensu is a mono sodium of danshensu which is a compound isolated from Salvia miltiorrhiza Bge. Sodium danshensucan can significantly regulate PXR and CYP3A4. In thoracic arteries under basal tonus, sodium danshensu (0.3-3 g/L) produced a dose-dependent transient contraction. In phenylephrine-precontracted thoracic arteries with or without endothelium, low concentration (0.1-0.3 g/L) of sodium danshensu produced a weak contraction, while high concentrations (1-3 g/L) produced a pronounced vasodilator after a transient vasocontraction. Pre-incubation with sodium danshensu could inhibit vessel contraction induced by phenylephrine and potassium chloride in a concentration-dependent way. Sodium danshensu inhibited phenylephrine- and CaCl2-induced vasoconstriction in Ca2+-free medium. Pre-incubation with tetraethylammonium, a non-selective K+ channel blocker, and apamin, a small-conductance calcium-activated K+ channel blocker partially antagonized the relaxation response induced by sodium danshensu. [1][2]

REFERENCES

REFERENCES

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  • • Zhang N et al. Acta Pharmacol Sin. 2010 Apr;31(4):421-8.
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PATENTS

PATENTS

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INTERNET

INTERNET

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