Danshensu

Details

• Internal ID: c65f4d06-153f-42f4-93e8-b0ed9d72b1a1
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
• SMILES (Canonical): C1=CC(=C(C=C1CC(C(=O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C[C@H](C(=O)O)O)O)O
• InChI: InChI=1S/C9H10O5/c10-6-2-1-5(3-7(6)11)4-8(12)9(13)14/h1-3,8,10-12H,4H2,(H,13,14)/t8-/m1/s1
• InChI Key: PAFLSMZLRSPALU-MRVPVSSYSA-N
• Popularity: 283 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₀O₅
• Molecular Weight: 198.17 g/mol
• Exact Mass: 198.05282342 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: -0.20

Synonyms

• 76822-21-4
• Salvianic acid A
• Dan shen suan A
• (R)-3-(3,4-Dihydroxyphenyl)-2-hydroxypropanoic acid
• Salianic acid A
• (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoic acid
• UNII-4GF33A5PAJ
• DS-182
• 4GF33A5PAJ
• DTXSID60469215
• Benzenepropanoic acid, alpha,3,4-trihydroxy-, (alphaR)-
• (2R)-3-(3,4-dihydroxyphenyl)lactic acid
• Benzenepropanoic acid, a,3,4-trihydroxy-, (aR)-
• (R)-3-(3,4-dihydroxyphenyl)lactate
• Dan shen suan A;Salvianic acid A
• CHEMBL4218391
• SCHEMBL18469325
• CHEBI:71572
• DTXCID70420034
• BCP28285
• HY-N1913
• MFCD09750417
• s4741
• AKOS006328573
• AC-7985
• CCG-266569
• CS-5614
• NCGC00507734-01
• AS-67314
• C22038
• r-(+)-beta-(3,4-dihydroxyphenyl)-lactic acid
• A865407
• W-203757
• Q10395557
• BENZENEPROPANOIC ACID, .ALPHA.,3,4-TRIHYDROXY-, (.ALPHA.R)-
• (R)-a,3,4-Trihydroxybenzenepropanoic acid; 3-(3',4'-Dihydroxyphenyl)-(2R)-lactic acid; Dan shen suan A; Salvianic acid A;Danshensu

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.27%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.98%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.39%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.05%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.43%	96.95%
CHEMBL4208	P20618	Proteasome component C5	81.90%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.63%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	80.77%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.54%	100.00%

Plants that contains it

• Angelica keiskei
• Isodon rubescens
• Melissa officinalis
• Mentha arvensis
• Mentha canadensis
• Orthosiphon aristatus var. aristatus
• Prunella vulgaris
• Salvia chinensis
• Salvia miltiorrhiza
• Salvia prionitis

Cross-Links

• PubChem: 11600642
• NPASS: NPC117193
• LOTUS: LTS0039184
• wikiData: Q10395557