[(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methylpentadecanoyl]amino]octadec-4-enyl] hydrogen sulfate
| Internal ID | 26b5fabb-8142-4815-99db-76b5698c6430 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methylpentadecanoyl]amino]octadec-4-enyl] hydrogen sulfate |
| SMILES (Canonical) | CCCCCCCCCCCCCC=CC(C(COS(=O)(=O)O)NC(=O)C(CCCCCCCCCCCC(C)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCC/C=C/[C@H]([C@H](COS(=O)(=O)O)NC(=O)[C@@H](CCCCCCCCCCCC(C)C)O)O |
| InChI | InChI=1S/C34H67NO7S/c1-4-5-6-7-8-9-10-11-12-15-18-21-24-27-32(36)31(29-42-43(39,40)41)35-34(38)33(37)28-25-22-19-16-13-14-17-20-23-26-30(2)3/h24,27,30-33,36-37H,4-23,25-26,28-29H2,1-3H3,(H,35,38)(H,39,40,41)/b27-24+/t31-,32+,33+/m0/s1 |
| InChI Key | JHUJGQMYFPHVIU-IURCXCGZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H67NO7S |
| Molecular Weight | 634.00 g/mol |
| Exact Mass | 633.46382465 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 11.50 |
| Atomic LogP (AlogP) | 8.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methylpentadecanoyl]amino]octadec-4-enyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/cee906a0-85d6-11ee-89fb-b11aa5ef421b.jpg "2D Structure of [(E,2S,3R)-3-hydroxy-2-[[(2R)-2-hydroxy-14-methylpentadecanoyl]amino]octadec-4-enyl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7091 | 70.91% |
| Caco-2 | - | 0.8592 | 85.92% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5992 | 59.92% |
| OATP2B1 inhibitior | - | 0.5649 | 56.49% |
| OATP1B1 inhibitior | + | 0.8899 | 88.99% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7553 | 75.53% |
| P-glycoprotein inhibitior | + | 0.6246 | 62.46% |
| P-glycoprotein substrate | - | 0.5205 | 52.05% |
| CYP3A4 substrate | + | 0.6011 | 60.11% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8453 | 84.53% |
| CYP3A4 inhibition | - | 0.8106 | 81.06% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.7010 | 70.10% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.7597 | 75.97% |
| CYP2C8 inhibition | - | 0.7804 | 78.04% |
| CYP inhibitory promiscuity | - | 0.8645 | 86.45% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5996 | 59.96% |
| Carcinogenicity (trinary) | Non-required | 0.6375 | 63.75% |
| Eye corrosion | - | 0.9566 | 95.66% |
| Eye irritation | - | 0.8723 | 87.23% |
| Skin irritation | - | 0.7738 | 77.38% |
| Skin corrosion | - | 0.8954 | 89.54% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7435 | 74.35% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7448 | 74.48% |
| skin sensitisation | - | 0.7937 | 79.37% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5571 | 55.71% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.7140 | 71.40% |
| Androgen receptor binding | - | 0.5834 | 58.34% |
| Thyroid receptor binding | - | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | - | 0.4764 | 47.64% |
| Aromatase binding | - | 0.5213 | 52.13% |
| PPAR gamma | + | 0.5199 | 51.99% |
| Honey bee toxicity | - | 0.9013 | 90.13% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5791 | 57.91% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.30% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.89% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 98.35% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.96% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 97.96% | 92.86% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.89% | 92.08% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.34% | 96.38% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.06% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.15% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.15% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.38% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.00% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 91.94% | 94.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.71% | 91.81% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.83% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.61% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.58% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.34% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.23% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.41% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.27% | 96.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.05% | 85.31% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 87.94% | 82.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.72% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.58% | 94.73% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 87.52% | 95.52% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.50% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.42% | 95.71% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 84.29% | 94.05% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 83.72% | 96.67% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.46% | 91.24% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.34% | 85.94% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.09% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.92% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.90% | 96.90% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.80% | 87.45% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.71% | 89.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.55% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.23% | 93.03% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.07% | 96.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 80.98% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.19% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.19% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10746884 |
| LOTUS | LTS0042654 |
| wikiData | Q105128330 |