(2S)-2-hydroxy-21-methyl-3-oxodocosane-1-sulfonic acid
| Internal ID | 4a46aacc-e253-4f47-b9d9-da6b3231baa2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides |
| IUPAC Name | (2S)-2-hydroxy-21-methyl-3-oxodocosane-1-sulfonic acid |
| SMILES (Canonical) | CC(C)CCCCCCCCCCCCCCCCCC(=O)C(CS(=O)(=O)O)O |
| SMILES (Isomeric) | CC(C)CCCCCCCCCCCCCCCCCC(=O)[C@@H](CS(=O)(=O)O)O |
| InChI | InChI=1S/C23H46O5S/c1-21(2)18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22(24)23(25)20-29(26,27)28/h21,23,25H,3-20H2,1-2H3,(H,26,27,28)/t23-/m1/s1 |
| InChI Key | PNANMRWIXKSKGR-HSZRJFAPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H46O5S |
| Molecular Weight | 434.70 g/mol |
| Exact Mass | 434.30659574 g/mol |
| Topological Polar Surface Area (TPSA) | 100.00 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 21 |
| RefChem:932383 |
| (2S)-2-hydroxy-21-methyl-3-oxodocosane-1-sulfonic acid |
| SCHEMBL29419080 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4699 | 46.99% |
| Caco-2 | - | 0.6672 | 66.72% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6260 | 62.60% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6145 | 61.45% |
| P-glycoprotein inhibitior | - | 0.6200 | 62.00% |
| P-glycoprotein substrate | - | 0.7743 | 77.43% |
| CYP3A4 substrate | - | 0.5628 | 56.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7843 | 78.43% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.8349 | 83.49% |
| CYP2C19 inhibition | - | 0.7955 | 79.55% |
| CYP2D6 inhibition | - | 0.8933 | 89.33% |
| CYP1A2 inhibition | - | 0.8081 | 80.81% |
| CYP2C8 inhibition | - | 0.9740 | 97.40% |
| CYP inhibitory promiscuity | - | 0.9681 | 96.81% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.7048 | 70.48% |
| Eye corrosion | - | 0.8165 | 81.65% |
| Eye irritation | + | 0.6759 | 67.59% |
| Skin irritation | - | 0.7357 | 73.57% |
| Skin corrosion | - | 0.6688 | 66.88% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7037 | 70.37% |
| Micronuclear | + | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5579 | 55.79% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.6530 | 65.30% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6980 | 69.80% |
| Acute Oral Toxicity (c) | III | 0.7213 | 72.13% |
| Estrogen receptor binding | - | 0.5205 | 52.05% |
| Androgen receptor binding | - | 0.7037 | 70.37% |
| Thyroid receptor binding | + | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | + | 0.5931 | 59.31% |
| Aromatase binding | - | 0.7833 | 78.33% |
| PPAR gamma | + | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.9480 | 94.80% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6576 | 65.76% |
| Fish aquatic toxicity | + | 0.9548 | 95.48% |
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 |
|---|---|---|---|---|
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.00% | 85.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.29% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.99% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.39% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.49% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.10% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.54% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.41% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.03% | 90.71% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.85% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.85% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.66% | 98.75% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 82.47% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.46% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 132578240 |
| LOTUS | LTS0087408 |
| wikiData | Q105211848 |