C9H9NaO5

Details

• Internal ID: d6e73ae9-d957-4b98-bb83-139e5923456f
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: sodium 4-(2-carboxy-2-hydroxyethyl)-2-hydroxyphenolate
• 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
• InChI Key: ZMMKVDBZTXUHFO-UHFFFAOYSA-M
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₉NaO₅
• Molecular Weight: 220.15 g/mol
• Exact Mass: 220.03476767 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -3.54
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• MFCD09037393
• sodium;3-(3,4-dihydroxyphenyl)-2-hydroxy-propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7810	78.10%
Caco-2	-	0.9417	94.17%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7476	74.76%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9042	90.42%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9084	90.84%
P-glycoprotein inhibitior	-	0.9937	99.37%
P-glycoprotein substrate	-	0.9487	94.87%
CYP3A4 substrate	-	0.6978	69.78%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8386	83.86%
CYP3A4 inhibition	-	0.9586	95.86%
CYP2C9 inhibition	-	0.9553	95.53%
CYP2C19 inhibition	-	0.9502	95.02%
CYP2D6 inhibition	-	0.9326	93.26%
CYP1A2 inhibition	-	0.9233	92.33%
CYP2C8 inhibition	-	0.8873	88.73%
CYP inhibitory promiscuity	-	0.9758	97.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6646	66.46%
Eye corrosion	-	0.9446	94.46%
Eye irritation	+	0.9914	99.14%
Skin irritation	+	0.5574	55.74%
Skin corrosion	-	0.8325	83.25%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8143	81.43%
Micronuclear	+	0.7177	71.77%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	+	0.5353	53.53%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8548	85.48%
Acute Oral Toxicity (c)	III	0.6923	69.23%
Estrogen receptor binding	-	0.9231	92.31%
Androgen receptor binding	+	0.6629	66.29%
Thyroid receptor binding	-	0.7770	77.70%
Glucocorticoid receptor binding	-	0.8263	82.63%
Aromatase binding	-	0.9395	93.95%
PPAR gamma	-	0.5982	59.82%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.8772	87.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.20%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.91%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.74%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.58%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	88.40%	92.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1255126	O15151	Protein Mdm4	83.63%	90.20%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.80%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.58%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.57%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.97%	86.33%
CHEMBL4208	P20618	Proteasome component C5	81.19%	90.00%

Plants that contains it

• Salvia miltiorrhiza

Cross-Links

• PubChem: 101781900
• NPASS: NPC102114