[(2R,3R,4S)-2-amino-1,3-dihydroxy-16-methylheptadec-6-en-4-yl] hydrogen sulfate
| Internal ID | ed097ddc-fd04-4cd2-a17c-6a0e2cac7a3d |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | [(2R,3R,4S)-2-amino-1,3-dihydroxy-16-methylheptadec-6-en-4-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H37NO6S/c1-15(2)12-10-8-6-4-3-5-7-9-11-13-17(25-26(22,23)24)18(21)16(19)14-20/h9,11,15-18,20-21H,3-8,10,12-14,19H2,1-2H3,(H,22,23,24)/t16-,17+,18-/m1/s1 |
| InChI Key | AMKJRXWVNVNVKO-FGTMMUONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H37NO6S |
| Molecular Weight | 395.60 g/mol |
| Exact Mass | 395.23415907 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S)-2-amino-1,3-dihydroxy-16-methylheptadec-6-en-4-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r4s-2-amino-13-dihydroxy-16-methylheptadec-6-en-4-yl-hydrogen-sulfate.jpg "2D Structure of [(2R,3R,4S)-2-amino-1,3-dihydroxy-16-methylheptadec-6-en-4-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5769 | 57.69% |
| Caco-2 | - | 0.7337 | 73.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4238 | 42.38% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9329 | 93.29% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7838 | 78.38% |
| BSEP inhibitior | - | 0.6525 | 65.25% |
| P-glycoprotein inhibitior | - | 0.6972 | 69.72% |
| P-glycoprotein substrate | - | 0.7655 | 76.55% |
| CYP3A4 substrate | + | 0.5612 | 56.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7503 | 75.03% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.7832 | 78.32% |
| CYP2C19 inhibition | - | 0.7409 | 74.09% |
| CYP2D6 inhibition | - | 0.8631 | 86.31% |
| CYP1A2 inhibition | - | 0.7381 | 73.81% |
| CYP2C8 inhibition | - | 0.8840 | 88.40% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9413 | 94.13% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.8783 | 87.83% |
| Ames mutagenesis | - | 0.6928 | 69.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6972 | 69.72% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7729 | 77.29% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8579 | 85.79% |
| Acute Oral Toxicity (c) | III | 0.6092 | 60.92% |
| Estrogen receptor binding | + | 0.5468 | 54.68% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5520 | 55.20% |
| Glucocorticoid receptor binding | + | 0.7199 | 71.99% |
| Aromatase binding | - | 0.6996 | 69.96% |
| PPAR gamma | - | 0.5553 | 55.53% |
| Honey bee toxicity | - | 0.8192 | 81.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6669 | 66.69% |
| Fish aquatic toxicity | + | 0.8364 | 83.64% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 98.09% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.32% | 83.82% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.29% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.20% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.37% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.24% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.79% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.44% | 96.95% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 88.39% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.11% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.68% | 94.73% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.43% | 93.31% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.69% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.45% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.82% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.96% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.20% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.14% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.98% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.59% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.09% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.06% | 95.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162883644 |
| LOTUS | LTS0063758 |
| wikiData | Q104914689 |