Phosphonothrixin

Details

• Internal ID: 526607ed-00c5-4dfa-9203-da55d6b60c4b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
• IUPAC Name: [2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid
• SMILES (Canonical): CC(=O)C(CO)(CP(=O)(O)O)O
• SMILES (Isomeric): CC(=O)C(CO)(CP(=O)(O)O)O
• InChI: InChI=1S/C5H11O6P/c1-4(7)5(8,2-6)3-12(9,10)11/h6,8H,2-3H2,1H3,(H2,9,10,11)
• InChI Key: FFRZUQDLEGTSCQ-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₁₁O₆P
• Molecular Weight: 198.11 g/mol
• Exact Mass: 198.02932506 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• SCHEMBL9196546
• 2-hydroxy-2-hydroxymethyl-3-oxobutylphosphonic acid
• [2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8825	88.25%
Caco-2	-	0.7358	73.58%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.7578	75.78%
OATP2B1 inhibitior	-	0.8475	84.75%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9438	94.38%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9476	94.76%
P-glycoprotein inhibitior	-	0.9735	97.35%
P-glycoprotein substrate	-	0.9514	95.14%
CYP3A4 substrate	-	0.6306	63.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8414	84.14%
CYP3A4 inhibition	-	0.9454	94.54%
CYP2C9 inhibition	-	0.8804	88.04%
CYP2C19 inhibition	-	0.8737	87.37%
CYP2D6 inhibition	-	0.9096	90.96%
CYP1A2 inhibition	-	0.8748	87.48%
CYP2C8 inhibition	-	0.9843	98.43%
CYP inhibitory promiscuity	-	0.9808	98.08%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.6809	68.09%
Eye irritation	-	0.7692	76.92%
Skin irritation	-	0.7542	75.42%
Skin corrosion	-	0.7760	77.60%
Ames mutagenesis	-	0.7619	76.19%
Human Ether-a-go-go-Related Gene inhibition	-	0.7815	78.15%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7719	77.19%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7824	78.24%
Acute Oral Toxicity (c)	III	0.5747	57.47%
Estrogen receptor binding	-	0.9283	92.83%
Androgen receptor binding	-	0.8576	85.76%
Thyroid receptor binding	-	0.8114	81.14%
Glucocorticoid receptor binding	-	0.8850	88.50%
Aromatase binding	-	0.8280	82.80%
PPAR gamma	-	0.7582	75.82%
Honey bee toxicity	-	0.8490	84.90%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.7190	71.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.91%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.34%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	86.83%	83.82%
CHEMBL2581	P07339	Cathepsin D	82.18%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	81.81%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.26%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10631801
• LOTUS: LTS0118926
• wikiData: Q77387402