(4S,5S)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
| Internal ID | 32729ab5-dffc-431f-a43a-182fdd3af88d |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (4S,5S)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5-/m0/s1 |
| InChI Key | OVPRPPOVAXRCED-UCORVYFPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H11O9P |
| Molecular Weight | 258.12 g/mol |
| Exact Mass | 258.01406892 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | -3.40 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| SCHEMBL12189551 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8315 | 83.15% |
| Caco-2 | - | 0.8830 | 88.30% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8839 | 88.39% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9895 | 98.95% |
| P-glycoprotein inhibitior | - | 0.9679 | 96.79% |
| P-glycoprotein substrate | - | 0.9578 | 95.78% |
| CYP3A4 substrate | - | 0.6119 | 61.19% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | - | 0.9460 | 94.60% |
| CYP2C9 inhibition | - | 0.9107 | 91.07% |
| CYP2C19 inhibition | - | 0.8959 | 89.59% |
| CYP2D6 inhibition | - | 0.9256 | 92.56% |
| CYP1A2 inhibition | - | 0.9265 | 92.65% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | - | 0.9881 | 98.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7311 | 73.11% |
| Carcinogenicity (trinary) | Non-required | 0.6197 | 61.97% |
| Eye corrosion | + | 0.5215 | 52.15% |
| Eye irritation | - | 0.8406 | 84.06% |
| Skin irritation | - | 0.7352 | 73.52% |
| Skin corrosion | + | 0.5163 | 51.63% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7165 | 71.65% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.5091 | 50.91% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.6130 | 61.30% |
| Estrogen receptor binding | - | 0.4808 | 48.08% |
| Androgen receptor binding | - | 0.5545 | 55.45% |
| Thyroid receptor binding | - | 0.6725 | 67.25% |
| Glucocorticoid receptor binding | - | 0.5406 | 54.06% |
| Aromatase binding | - | 0.8028 | 80.28% |
| PPAR gamma | - | 0.7183 | 71.83% |
| Honey bee toxicity | - | 0.6901 | 69.01% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6933 | 69.33% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.94% | 83.82% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.18% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.68% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 86.64% | 94.01% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.14% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.34% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44456530 |
| LOTUS | LTS0007876 |
| wikiData | Q105200903 |