Petrocortyne D
| Internal ID | e52e8824-91c7-48e1-b920-9e75c5a3ac33 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (3S,14R,21Z,27Z,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-37-40-43-46(48)44-41-38-35-32-31-33-36-39-42-45(47)4-2/h1-2,5-6,21-22,27-28,45-48H,7-20,23-26,29-39,42H2/b6-5-,22-21-,28-27-/t45-,46+/m1/s1 |
| InChI Key | WZGVLTCUKBJJMW-MBQJZNLDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H72O2 |
| Molecular Weight | 657.10 g/mol |
| Exact Mass | 656.55323154 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 16.00 |
| Atomic LogP (AlogP) | 12.35 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 32 |
| RefChem:172133 |
| (3S,14R,21Z,27Z,43Z)-hexatetraconta-21,27,43-trien-1,12,15,45-tetrayne-3,14-diol |
| CHEMBL442617 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9690 | 96.90% |
| Caco-2 | - | 0.8175 | 81.75% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6173 | 61.73% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8692 | 86.92% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9265 | 92.65% |
| P-glycoprotein inhibitior | + | 0.6774 | 67.74% |
| P-glycoprotein substrate | - | 0.8595 | 85.95% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7375 | 73.75% |
| 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 | - | 0.6688 | 66.88% |
| 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 | - | 0.8702 | 87.02% |
| Skin irritation | + | 0.5534 | 55.34% |
| Skin corrosion | - | 0.6988 | 69.88% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8526 | 85.26% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | + | 0.7615 | 76.15% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.9337 | 93.37% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7623 | 76.23% |
| Acute Oral Toxicity (c) | III | 0.5089 | 50.89% |
| Estrogen receptor binding | + | 0.7920 | 79.20% |
| Androgen receptor binding | + | 0.6275 | 62.75% |
| Thyroid receptor binding | + | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.5519 | 55.19% |
| Aromatase binding | + | 0.6358 | 63.58% |
| PPAR gamma | + | 0.5910 | 59.10% |
| Honey bee toxicity | - | 0.8975 | 89.75% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5624 | 56.24% |
| 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 | 94.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.12% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.27% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.95% | 89.63% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.80% | 92.95% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.20% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.45% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.24% | 97.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.63% | 94.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10508518 |
| LOTUS | LTS0024695 |
| wikiData | Q105323147 |