[10,13-Dimethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | d7b67bff-29a1-4a68-8a96-caf59a9ce0d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids |
| IUPAC Name | [10,13-dimethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)CC(=O)C=C(C)C1CCC2C1(CC=C3C2CC(=O)C4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)CC(=O)C=C(C)C1CCC2C1(CC=C3C2CC(=O)C4C3(CCC(C4)OC(=O)C)C)C |
| InChI | InChI=1S/C29H42O4/c1-17(2)13-20(31)14-18(3)23-7-8-24-22-16-27(32)26-15-21(33-19(4)30)9-11-29(26,6)25(22)10-12-28(23,24)5/h10,14,17,21-24,26H,7-9,11-13,15-16H2,1-6H3 |
| InChI Key | NNJNJKTVHSCYBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O4 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 60.40 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 6.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [10,13-Dimethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/db23c040-86fb-11ee-b4d9-8dfdd081b948.jpg "2D Structure of [10,13-Dimethyl-17-(6-methyl-4-oxohept-2-en-2-yl)-6-oxo-1,2,3,4,5,7,8,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.5140 | 51.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.8344 | 83.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8226 | 82.26% |
| OATP1B3 inhibitior | - | 0.4448 | 44.48% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9913 | 99.13% |
| P-glycoprotein inhibitior | + | 0.8346 | 83.46% |
| P-glycoprotein substrate | - | 0.5332 | 53.32% |
| CYP3A4 substrate | + | 0.7150 | 71.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7751 | 77.51% |
| CYP2C9 inhibition | - | 0.8228 | 82.28% |
| CYP2C19 inhibition | - | 0.8366 | 83.66% |
| CYP2D6 inhibition | - | 0.9570 | 95.70% |
| CYP1A2 inhibition | - | 0.9439 | 94.39% |
| CYP2C8 inhibition | + | 0.5364 | 53.64% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6322 | 63.22% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9341 | 93.41% |
| Skin irritation | + | 0.5632 | 56.32% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7237 | 72.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8077 | 80.77% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5148 | 51.48% |
| skin sensitisation | - | 0.6495 | 64.95% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6782 | 67.82% |
| Acute Oral Toxicity (c) | III | 0.8569 | 85.69% |
| Estrogen receptor binding | + | 0.8750 | 87.50% |
| Androgen receptor binding | + | 0.6886 | 68.86% |
| Thyroid receptor binding | + | 0.6038 | 60.38% |
| Glucocorticoid receptor binding | + | 0.8342 | 83.42% |
| Aromatase binding | + | 0.5932 | 59.32% |
| PPAR gamma | + | 0.5856 | 58.56% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.53% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.52% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.05% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.89% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.34% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.23% | 96.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.04% | 95.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.40% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.09% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.27% | 97.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.53% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85906002 |
| LOTUS | LTS0220608 |
| wikiData | Q105182166 |