petroformyne B
| Internal ID | bfb831d6-fb8b-4ee6-a3f1-ad3908529db6 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | methyl (4Z,41E)-43-hydroxypentatetraconta-4,41-dien-2,44-diynoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H80O3/c1-3-45(47)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46(48)49-2/h1,38,40-41,43,45,47H,4-37,39H2,2H3/b40-38-,43-41+ |
| InChI Key | WHFLYKLRNGEAAN-ABYUSAJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H80O3 |
| Molecular Weight | 681.10 g/mol |
| Exact Mass | 680.61074641 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 19.90 |
| Atomic LogP (AlogP) | 13.92 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 37 |
| CHEMBL455836 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.7867 | 78.67% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8475 | 84.75% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8902 | 89.02% |
| P-glycoprotein inhibitior | + | 0.6200 | 62.00% |
| P-glycoprotein substrate | - | 0.8268 | 82.68% |
| CYP3A4 substrate | + | 0.5183 | 51.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8096 | 80.96% |
| CYP3A4 inhibition | - | 0.9471 | 94.71% |
| CYP2C9 inhibition | - | 0.8031 | 80.31% |
| CYP2C19 inhibition | - | 0.8635 | 86.35% |
| CYP2D6 inhibition | - | 0.9555 | 95.55% |
| CYP1A2 inhibition | - | 0.6923 | 69.23% |
| CYP2C8 inhibition | - | 0.8319 | 83.19% |
| CYP inhibitory promiscuity | - | 0.7974 | 79.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6158 | 61.58% |
| Carcinogenicity (trinary) | Non-required | 0.6521 | 65.21% |
| Eye corrosion | + | 0.7891 | 78.91% |
| Eye irritation | - | 0.8299 | 82.99% |
| Skin irritation | - | 0.5361 | 53.61% |
| Skin corrosion | - | 0.8403 | 84.03% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7903 | 79.03% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5386 | 53.86% |
| skin sensitisation | + | 0.6776 | 67.76% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7806 | 78.06% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4801 | 48.01% |
| Acute Oral Toxicity (c) | III | 0.6563 | 65.63% |
| Estrogen receptor binding | + | 0.7346 | 73.46% |
| Androgen receptor binding | - | 0.7198 | 71.98% |
| Thyroid receptor binding | - | 0.5217 | 52.17% |
| Glucocorticoid receptor binding | - | 0.4805 | 48.05% |
| Aromatase binding | - | 0.5471 | 54.71% |
| PPAR gamma | - | 0.5184 | 51.84% |
| Honey bee toxicity | - | 0.8388 | 83.88% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7895 | 78.95% |
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 | 96.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.55% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.96% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.66% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.40% | 94.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.58% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.95% | 89.34% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.95% | 85.14% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.42% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.38% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.24% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.14% | 98.75% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.79% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44567092 |
| LOTUS | LTS0273986 |
| wikiData | Q105305276 |