15G256kappa

Details

• Internal ID: 7a97ee12-f6ac-4475-a222-7be4e7429821
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters
• IUPAC Name: (3R)-3-[2,4-dihydroxy-6-[(2R)-2-hydroxypropyl]benzoyl]oxybutanoic acid
• InChI: InChI=1S/C14H18O7/c1-7(15)3-9-5-10(16)6-11(17)13(9)14(20)21-8(2)4-12(18)19/h5-8,15-17H,3-4H2,1-2H3,(H,18,19)/t7-,8-/m1/s1
• InChI Key: RVGZAGGMKFTAMS-HTQZYQBOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₇
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.10525291 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8801	88.01%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8395	83.95%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8738	87.38%
OATP1B3 inhibitior	+	0.9453	94.53%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9499	94.99%
P-glycoprotein inhibitior	-	0.9398	93.98%
P-glycoprotein substrate	-	0.8933	89.33%
CYP3A4 substrate	-	0.5303	53.03%
CYP2C9 substrate	-	0.6196	61.96%
CYP2D6 substrate	-	0.8747	87.47%
CYP3A4 inhibition	-	0.7761	77.61%
CYP2C9 inhibition	-	0.7730	77.30%
CYP2C19 inhibition	-	0.8145	81.45%
CYP2D6 inhibition	-	0.7930	79.30%
CYP1A2 inhibition	-	0.8131	81.31%
CYP2C8 inhibition	-	0.7057	70.57%
CYP inhibitory promiscuity	-	0.8948	89.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7554	75.54%
Carcinogenicity (trinary)	Non-required	0.7845	78.45%
Eye corrosion	-	0.9569	95.69%
Eye irritation	-	0.5367	53.67%
Skin irritation	-	0.7318	73.18%
Skin corrosion	-	0.8691	86.91%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6920	69.20%
Micronuclear	-	0.5423	54.23%
Hepatotoxicity	+	0.6012	60.12%
skin sensitisation	-	0.7032	70.32%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.4676	46.76%
Acute Oral Toxicity (c)	III	0.5617	56.17%
Estrogen receptor binding	+	0.6614	66.14%
Androgen receptor binding	+	0.7589	75.89%
Thyroid receptor binding	-	0.5462	54.62%
Glucocorticoid receptor binding	+	0.5885	58.85%
Aromatase binding	-	0.6486	64.86%
PPAR gamma	+	0.5614	56.14%
Honey bee toxicity	-	0.7833	78.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9627	96.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.05%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.68%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.42%	94.73%
CHEMBL4208	P20618	Proteasome component C5	84.20%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.69%	94.45%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.04%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.02%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.27%	86.33%
CHEMBL3194	P02766	Transthyretin	81.67%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.42%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101192150
• LOTUS: LTS0247598
• wikiData: Q75055328