Pellynol B
| Internal ID | 97452c97-19da-466e-b08b-b0c3f53f33b2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (16Z,28E)-dotriaconta-16,28-dien-2,4,31-triyne-1,6,30-triol |
| SMILES (Canonical) | C#CC(C=CCCCCCCCCCCC=CCCCCCCCCCC(C#CC#CCO)O)O |
| SMILES (Isomeric) | C#CC(/C=C/CCCCCCCCCC/C=C\CCCCCCCCCC(C#CC#CCO)O)O |
| InChI | InChI=1S/C32H50O3/c1-2-31(34)27-23-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-24-28-32(35)29-25-22-26-30-33/h1,5,7,23,27,31-35H,3-4,6,8-21,24,28,30H2/b7-5-,27-23+ |
| InChI Key | JZGLSELQORBWPZ-OJVJSQHBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 9.30 |
| Atomic LogP (AlogP) | 6.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 22 |
| NSC718625 |
| NSC-718625 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9517 | 95.17% |
| Caco-2 | - | 0.7998 | 79.98% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7708 | 77.08% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8768 | 87.68% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6245 | 62.45% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8127 | 81.27% |
| CYP3A4 substrate | - | 0.5079 | 50.79% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.7455 | 74.55% |
| CYP3A4 inhibition | - | 0.8196 | 81.96% |
| CYP2C9 inhibition | - | 0.8171 | 81.71% |
| CYP2C19 inhibition | - | 0.8611 | 86.11% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.7615 | 76.15% |
| CYP2C8 inhibition | - | 0.7700 | 77.00% |
| CYP inhibitory promiscuity | - | 0.7887 | 78.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.6962 | 69.62% |
| Eye corrosion | + | 0.4840 | 48.40% |
| Eye irritation | - | 0.8964 | 89.64% |
| Skin irritation | - | 0.7014 | 70.14% |
| Skin corrosion | - | 0.8446 | 84.46% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8185 | 81.85% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6236 | 62.36% |
| skin sensitisation | - | 0.6586 | 65.86% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6556 | 65.56% |
| Acute Oral Toxicity (c) | III | 0.5596 | 55.96% |
| Estrogen receptor binding | + | 0.7737 | 77.37% |
| Androgen receptor binding | - | 0.6236 | 62.36% |
| Thyroid receptor binding | + | 0.5999 | 59.99% |
| Glucocorticoid receptor binding | - | 0.5329 | 53.29% |
| Aromatase binding | - | 0.4933 | 49.33% |
| PPAR gamma | + | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.8648 | 86.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5222 | 52.22% |
| Fish aquatic toxicity | - | 0.7001 | 70.01% |
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 | 95.50% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.50% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.57% | 98.95% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.72% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.01% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.12% | 92.86% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.01% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.53% | 99.35% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.24% | 93.56% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.19% | 87.45% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 81.23% | 92.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.48% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14034839 |
| LOTUS | LTS0219492 |
| wikiData | Q105137389 |