1-Amino-11,15-dimethylheptadeca-2,4,5,13,14-pentol
| Internal ID | 41809aa5-cfe0-4ad6-9b93-c01bf5ff66ca |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols |
| IUPAC Name | 1-amino-11,15-dimethylheptadecane-2,4,5,13,14-pentol |
| SMILES (Canonical) | CCC(C)C(C(CC(C)CCCCCC(C(CC(CN)O)O)O)O)O |
| SMILES (Isomeric) | CCC(C)C(C(CC(C)CCCCCC(C(CC(CN)O)O)O)O)O |
| InChI | InChI=1S/C19H41NO5/c1-4-14(3)19(25)18(24)10-13(2)8-6-5-7-9-16(22)17(23)11-15(21)12-20/h13-19,21-25H,4-12,20H2,1-3H3 |
| InChI Key | VRVIQGZPJDCCIT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H41NO5 |
| Molecular Weight | 363.50 g/mol |
| Exact Mass | 363.29847341 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6640 | 66.40% |
| Caco-2 | - | 0.7152 | 71.52% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6617 | 66.17% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.9178 | 91.78% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8541 | 85.41% |
| BSEP inhibitior | - | 0.8927 | 89.27% |
| P-glycoprotein inhibitior | - | 0.8121 | 81.21% |
| P-glycoprotein substrate | - | 0.5292 | 52.92% |
| CYP3A4 substrate | - | 0.5346 | 53.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4269 | 42.69% |
| CYP3A4 inhibition | - | 0.8103 | 81.03% |
| CYP2C9 inhibition | - | 0.8430 | 84.30% |
| CYP2C19 inhibition | - | 0.8383 | 83.83% |
| CYP2D6 inhibition | - | 0.7274 | 72.74% |
| CYP1A2 inhibition | - | 0.7100 | 71.00% |
| CYP2C8 inhibition | - | 0.9070 | 90.70% |
| CYP inhibitory promiscuity | - | 0.9330 | 93.30% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.7080 | 70.80% |
| Eye corrosion | - | 0.9147 | 91.47% |
| Eye irritation | - | 0.9208 | 92.08% |
| Skin irritation | - | 0.8096 | 80.96% |
| Skin corrosion | - | 0.9240 | 92.40% |
| Ames mutagenesis | - | 0.8413 | 84.13% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4785 | 47.85% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8014 | 80.14% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.9175 | 91.75% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7702 | 77.02% |
| Acute Oral Toxicity (c) | III | 0.7248 | 72.48% |
| Estrogen receptor binding | - | 0.4882 | 48.82% |
| Androgen receptor binding | - | 0.5285 | 52.85% |
| Thyroid receptor binding | + | 0.6617 | 66.17% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | - | 0.5595 | 55.95% |
| PPAR gamma | - | 0.5791 | 57.91% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6938 | 69.38% |
| Fish aquatic toxicity | - | 0.7459 | 74.59% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.62% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.41% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.03% | 97.29% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.68% | 98.35% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 90.15% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.81% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.67% | 93.56% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.88% | 97.64% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.96% | 93.18% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.90% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.75% | 96.47% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.73% | 96.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.32% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.31% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.98% | 97.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.30% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.84% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.35% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.29% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129692172 |
| LOTUS | LTS0246756 |
| wikiData | Q104199735 |