(2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyl-12-oxo-2,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydro-1H-chrysen-3-yl) acetate
| Internal ID | 64f4b17c-3314-4300-a21c-e08ae744f11b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (2-acetyl-7-ethyl-4b,7,10a,12a-tetramethyl-12-oxo-2,3,4,4a,5,6,6a,8,9,10,10b,11-dodecahydro-1H-chrysen-3-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O4/c1-8-25(4)11-9-12-26(5)21(25)10-13-27(6)22-14-20(32-18(3)30)19(17(2)29)16-28(22,7)24(31)15-23(26)27/h19-23H,8-16H2,1-7H3 |
| InChI Key | MCJSEGKFHTYQEN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O4 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5240 | 52.40% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6905 | 69.05% |
| OATP2B1 inhibitior | - | 0.8662 | 86.62% |
| OATP1B1 inhibitior | + | 0.8763 | 87.63% |
| OATP1B3 inhibitior | + | 0.9804 | 98.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7785 | 77.85% |
| P-glycoprotein inhibitior | + | 0.6722 | 67.22% |
| P-glycoprotein substrate | - | 0.6539 | 65.39% |
| CYP3A4 substrate | + | 0.6751 | 67.51% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.8488 | 84.88% |
| CYP3A4 inhibition | - | 0.7519 | 75.19% |
| CYP2C9 inhibition | - | 0.8635 | 86.35% |
| CYP2C19 inhibition | - | 0.8688 | 86.88% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.8902 | 89.02% |
| CYP2C8 inhibition | + | 0.4845 | 48.45% |
| CYP inhibitory promiscuity | - | 0.9147 | 91.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9788 | 97.88% |
| Eye irritation | - | 0.8828 | 88.28% |
| Skin irritation | - | 0.6455 | 64.55% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.8054 | 80.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3692 | 36.92% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8781 | 87.81% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7328 | 73.28% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7124 | 71.24% |
| Acute Oral Toxicity (c) | III | 0.7907 | 79.07% |
| Estrogen receptor binding | + | 0.8712 | 87.12% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | + | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.7988 | 79.88% |
| Aromatase binding | + | 0.6378 | 63.78% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.8082 | 80.82% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 96.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.21% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.55% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.15% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.94% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.27% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.53% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.02% | 97.05% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.78% | 95.92% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.57% | 92.97% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.26% | 95.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.75% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.53% | 91.19% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.47% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.74% | 97.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.59% | 92.62% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.40% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.97% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.97% | 96.38% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.15% | 92.50% |
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 | 72962987 |
| LOTUS | LTS0055973 |
| wikiData | Q105161252 |