Asbestinin 4
| Internal ID | cbdcafc4-101e-48ea-8730-0cd712b538d1 |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | (12-acetyloxy-5,8,11-trimethyl-15-methylidene-14-oxo-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadecan-4-yl) butanoate |
| SMILES (Canonical) | CCCC(=O)OC1C(CC2C(COC3(C(CC(=O)C(=C)CC4C1C2C3O4)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CCCC(=O)OC1C(CC2C(COC3(C(CC(=O)C(=C)CC4C1C2C3O4)OC(=O)C)C)C)C |
| InChI | InChI=1S/C26H38O7/c1-7-8-21(29)33-24-14(3)9-17-15(4)12-30-26(6)20(31-16(5)27)11-18(28)13(2)10-19-23(24)22(17)25(26)32-19/h14-15,17,19-20,22-25H,2,7-12H2,1,3-6H3 |
| InChI Key | ATAZXGNJBNBIBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 88.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Asbestinin 4 |
| DTXSID20995585 |
| 10-(acetyloxy)-4,6,9-trimethyl-13-methylidene-12-oxodecahydro-2H-2,9-pentanofuro[2,3,4-ef][3]benzoxepin-3-yl butanoate |
| Butanoic acid, 10-(acetyloxy)decahydro-4,6,9-trimethyl-13-methylene-12-oxo-2,9-pentano-2H-furo(2,3,4-ef)(3)benzoxepin-3-yl ester, (2R*,2aS*,3S*,4S*,5aR*,6S*,9R*,9aR*,9bR*,10S*)-(-)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | - | 0.6088 | 60.88% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7096 | 70.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7959 | 79.59% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8155 | 81.55% |
| P-glycoprotein inhibitior | + | 0.7157 | 71.57% |
| P-glycoprotein substrate | + | 0.5928 | 59.28% |
| CYP3A4 substrate | + | 0.6822 | 68.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8799 | 87.99% |
| CYP3A4 inhibition | - | 0.6276 | 62.76% |
| CYP2C9 inhibition | - | 0.7765 | 77.65% |
| CYP2C19 inhibition | - | 0.7772 | 77.72% |
| CYP2D6 inhibition | - | 0.9405 | 94.05% |
| CYP1A2 inhibition | - | 0.6639 | 66.39% |
| CYP2C8 inhibition | + | 0.5247 | 52.47% |
| CYP inhibitory promiscuity | - | 0.7994 | 79.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5504 | 55.04% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.8500 | 85.00% |
| Skin irritation | - | 0.5191 | 51.91% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4153 | 41.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | - | 0.8502 | 85.02% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5956 | 59.56% |
| Acute Oral Toxicity (c) | III | 0.5887 | 58.87% |
| Estrogen receptor binding | + | 0.8387 | 83.87% |
| Androgen receptor binding | + | 0.6173 | 61.73% |
| Thyroid receptor binding | - | 0.5068 | 50.68% |
| Glucocorticoid receptor binding | + | 0.7867 | 78.67% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | + | 0.7080 | 70.80% |
| Honey bee toxicity | - | 0.6648 | 66.48% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 97.94% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.32% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.60% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.82% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.06% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.23% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.68% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.37% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.36% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.20% | 82.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.10% | 98.03% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.67% | 98.59% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.53% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.25% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.11% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 188143 |
| LOTUS | LTS0147481 |
| wikiData | Q82987073 |