Sporovexin A

Details

• Internal ID: 3dfccccf-f7bd-4fb6-adc2-2c5fbe3ad7c9
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acids
• IUPAC Name: 4-(3-carboxybutoxy)benzoic acid
• InChI: InChI=1S/C12H14O5/c1-8(11(13)14)6-7-17-10-4-2-9(3-5-10)12(15)16/h2-5,8H,6-7H2,1H3,(H,13,14)(H,15,16)
• InChI Key: NXKQNSVRERFPAM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.87
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• 4-(3-Carboxybutoxy)benzoic acid
• CHEMBL501662
• 4-(4-hydroxy-3-methyl-4-oxo-butoxy)benzoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9693	96.93%
Caco-2	-	0.6024	60.24%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9520	95.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9483	94.83%
OATP1B3 inhibitior	+	0.9415	94.15%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8090	80.90%
P-glycoprotein inhibitior	-	0.9791	97.91%
P-glycoprotein substrate	-	0.9217	92.17%
CYP3A4 substrate	-	0.6322	63.22%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8639	86.39%
CYP3A4 inhibition	-	0.9276	92.76%
CYP2C9 inhibition	-	0.8233	82.33%
CYP2C19 inhibition	-	0.6398	63.98%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	-	0.5137	51.37%
CYP2C8 inhibition	-	0.7618	76.18%
CYP inhibitory promiscuity	-	0.9293	92.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8233	82.33%
Carcinogenicity (trinary)	Non-required	0.6615	66.15%
Eye corrosion	-	0.9736	97.36%
Eye irritation	+	0.6811	68.11%
Skin irritation	-	0.7856	78.56%
Skin corrosion	-	0.9186	91.86%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7451	74.51%
Micronuclear	-	0.8626	86.26%
Hepatotoxicity	-	0.6428	64.28%
skin sensitisation	-	0.9213	92.13%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.6476	64.76%
Acute Oral Toxicity (c)	III	0.7315	73.15%
Estrogen receptor binding	+	0.7737	77.37%
Androgen receptor binding	+	0.6793	67.93%
Thyroid receptor binding	-	0.7616	76.16%
Glucocorticoid receptor binding	-	0.6574	65.74%
Aromatase binding	+	0.5986	59.86%
PPAR gamma	-	0.6913	69.13%
Honey bee toxicity	-	0.9779	97.79%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8950	89.50%
Fish aquatic toxicity	+	0.9577	95.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.84%	99.17%
CHEMBL4208	P20618	Proteasome component C5	93.69%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.58%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.73%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.98%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.77%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.22%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.77%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.13%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.05%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.82%	100.00%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	83.55%	94.97%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.13%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.71%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	81.88%	93.31%
CHEMBL2039	P27338	Monoamine oxidase B	81.41%	92.51%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.11%	81.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 475767
• LOTUS: LTS0047478
• wikiData: Q77310155