Petrotetrayndiol F
| Internal ID | b86c73a5-f79b-45c4-a222-7e1f9c85e2dc |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3R,14S,21Z,27Z)-heptatetraconta-21,27-dien-1,12,15,46-tetrayne-3,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C47H76O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-35-38-41-44-47(49)45-42-39-36-33-32-34-37-40-43-46(48)4-2/h1-2,22-23,28-29,46-49H,5-21,24-27,30-40,43H2/b23-22-,29-28-/t46-,47+/m0/s1 |
| InChI Key | CPNZZXPRVXMIMZ-QVFNEXKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C47H76O2 |
| Molecular Weight | 673.10 g/mol |
| Exact Mass | 672.58453166 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 17.00 |
| Atomic LogP (AlogP) | 12.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 34 |
| CHEMBL452647 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.8162 | 81.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6173 | 61.73% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8832 | 88.32% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8959 | 89.59% |
| P-glycoprotein inhibitior | + | 0.6647 | 66.47% |
| P-glycoprotein substrate | - | 0.8827 | 88.27% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.7059 | 70.59% |
| CYP3A4 inhibition | - | 0.9011 | 90.11% |
| CYP2C9 inhibition | - | 0.7553 | 75.53% |
| CYP2C19 inhibition | - | 0.8814 | 88.14% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | + | 0.5092 | 50.92% |
| CYP2C8 inhibition | - | 0.7358 | 73.58% |
| CYP inhibitory promiscuity | - | 0.7158 | 71.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | + | 0.7789 | 77.89% |
| Eye irritation | - | 0.8555 | 85.55% |
| Skin irritation | + | 0.5534 | 55.34% |
| Skin corrosion | - | 0.6988 | 69.88% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8337 | 83.37% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | + | 0.7615 | 76.15% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.9337 | 93.37% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7303 | 73.03% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.7801 | 78.01% |
| Androgen receptor binding | + | 0.5252 | 52.52% |
| Thyroid receptor binding | + | 0.5506 | 55.06% |
| Glucocorticoid receptor binding | + | 0.5369 | 53.69% |
| Aromatase binding | + | 0.6282 | 62.82% |
| PPAR gamma | + | 0.6094 | 60.94% |
| Honey bee toxicity | - | 0.8592 | 85.92% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5176 | 51.76% |
| Fish aquatic toxicity | - | 0.6215 | 62.15% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.67% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.56% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.92% | 96.09% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 87.62% | 92.95% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 84.32% | 95.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.24% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.88% | 96.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.86% | 92.86% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.83% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10462153 |
| LOTUS | LTS0191603 |
| wikiData | Q104967673 |