Petroformyne 6
| Internal ID | b34e39a5-9baa-40cf-98c7-ab21c62be241 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (4E,12Z,23E,27Z)-20-hydroxyhexatetraconta-4,12,23,27-tetraen-1,18,21,45-tetrayn-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H68O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-31-34-37-40-43-46(48)44-41-38-35-32-29-26-23-22-24-27-30-33-36-39-42-45(47)4-2/h1-2,21,23,25-26,34,37,39,42,46,48H,5-20,22,24,27-33,35-36,38H2/b25-21-,26-23-,37-34+,42-39+ |
| InChI Key | IVQTXHDBIQKLKH-RPNXRKLESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C46H68O2 |
| Molecular Weight | 653.00 g/mol |
| Exact Mass | 652.52193141 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 16.20 |
| Atomic LogP (AlogP) | 12.34 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 31 |
| CHEMBL505703 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9817 | 98.17% |
| Caco-2 | - | 0.8293 | 82.93% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4973 | 49.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8256 | 82.56% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8931 | 89.31% |
| P-glycoprotein inhibitior | + | 0.7038 | 70.38% |
| P-glycoprotein substrate | - | 0.8242 | 82.42% |
| CYP3A4 substrate | + | 0.5805 | 58.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.9100 | 91.00% |
| CYP2C9 inhibition | - | 0.7375 | 73.75% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5684 | 56.84% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | + | 0.9703 | 97.03% |
| Eye irritation | - | 0.8624 | 86.24% |
| Skin irritation | + | 0.7375 | 73.75% |
| Skin corrosion | - | 0.6204 | 62.04% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8268 | 82.68% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6270 | 62.70% |
| skin sensitisation | + | 0.8177 | 81.77% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.7649 | 76.49% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | III | 0.5150 | 51.50% |
| Estrogen receptor binding | + | 0.7229 | 72.29% |
| Androgen receptor binding | - | 0.5572 | 55.72% |
| Thyroid receptor binding | - | 0.5494 | 54.94% |
| Glucocorticoid receptor binding | + | 0.5585 | 55.85% |
| Aromatase binding | + | 0.5619 | 56.19% |
| PPAR gamma | + | 0.5397 | 53.97% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5324 | 53.24% |
| Fish aquatic toxicity | + | 0.6747 | 67.47% |
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 | 98.01% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.63% | 99.17% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 93.42% | 92.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.21% | 98.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.60% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.12% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.10% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.46% | 89.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.27% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 23426221 |
| LOTUS | LTS0210068 |
| wikiData | Q105121235 |