Paralactonic acid D

Details

• Internal ID: 62440708-ac0d-41e1-b058-c2b483aed91f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 3-[(2S,3S)-5-(2-carboxyethyl)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]propanoic acid
• InChI: InChI=1S/C12H16O6/c1-7-6-8(2-4-10(13)14)12(17)18-9(7)3-5-11(15)16/h6-7,9H,2-5H2,1H3,(H,13,14)(H,15,16)/t7-,9-/m0/s1
• InChI Key: STMLBESERUTGPE-CBAPKCEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9226	92.26%
Caco-2	-	0.6476	64.76%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8451	84.51%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.8594	85.94%
OATP1B3 inhibitior	+	0.9597	95.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9316	93.16%
P-glycoprotein inhibitior	-	0.9633	96.33%
P-glycoprotein substrate	-	0.9278	92.78%
CYP3A4 substrate	-	0.5702	57.02%
CYP2C9 substrate	+	0.6298	62.98%
CYP2D6 substrate	-	0.9207	92.07%
CYP3A4 inhibition	-	0.9048	90.48%
CYP2C9 inhibition	-	0.9453	94.53%
CYP2C19 inhibition	-	0.9157	91.57%
CYP2D6 inhibition	-	0.9101	91.01%
CYP1A2 inhibition	-	0.9390	93.90%
CYP2C8 inhibition	-	0.9084	90.84%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8969	89.69%
Carcinogenicity (trinary)	Non-required	0.6808	68.08%
Eye corrosion	-	0.9674	96.74%
Eye irritation	-	0.6524	65.24%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8398	83.98%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5901	59.01%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	+	0.6858	68.58%
skin sensitisation	-	0.7089	70.89%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7808	78.08%
Acute Oral Toxicity (c)	III	0.7196	71.96%
Estrogen receptor binding	+	0.5312	53.12%
Androgen receptor binding	-	0.7936	79.36%
Thyroid receptor binding	-	0.6885	68.85%
Glucocorticoid receptor binding	-	0.5408	54.08%
Aromatase binding	-	0.7351	73.51%
PPAR gamma	-	0.6819	68.19%
Honey bee toxicity	-	0.9330	93.30%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.6822	68.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	95.93%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.94%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.85%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.34%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.87%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.29%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.60%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683308
• LOTUS: LTS0066540
• wikiData: Q105260389