10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | dae9d1fb-4422-404e-979c-7c6ec82dc350 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(=C)CCC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C |
| SMILES (Isomeric) | CC(C)C(=C)CCC(C)C1CCC2=C3C=CC4=CC(=O)CCC4(C3CCC12C)C |
| InChI | InChI=1S/C28H40O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9-10,17-18,20,24,26H,3,7-8,11-16H2,1-2,4-6H3 |
| InChI Key | UGOZEFNSEBBVGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.307915895 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 7.60 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3fdf8e70-85ca-11ee-843f-4390beb6e7ce.jpg "2D Structure of 10,13-Dimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6487 | 64.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5186 | 51.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8206 | 82.06% |
| OATP1B3 inhibitior | + | 0.7940 | 79.40% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9566 | 95.66% |
| P-glycoprotein inhibitior | + | 0.7061 | 70.61% |
| P-glycoprotein substrate | - | 0.6598 | 65.98% |
| CYP3A4 substrate | + | 0.6442 | 64.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8700 | 87.00% |
| CYP2C9 inhibition | - | 0.8683 | 86.83% |
| CYP2C19 inhibition | - | 0.6562 | 65.62% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | - | 0.8526 | 85.26% |
| CYP2C8 inhibition | - | 0.6979 | 69.79% |
| CYP inhibitory promiscuity | - | 0.6468 | 64.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5323 | 53.23% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9649 | 96.49% |
| Skin irritation | + | 0.5687 | 56.87% |
| Skin corrosion | - | 0.9673 | 96.73% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7687 | 76.87% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5381 | 53.81% |
| skin sensitisation | + | 0.7710 | 77.10% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7232 | 72.32% |
| Acute Oral Toxicity (c) | III | 0.7453 | 74.53% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | + | 0.7973 | 79.73% |
| Thyroid receptor binding | + | 0.7932 | 79.32% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | - | 0.4899 | 48.99% |
| PPAR gamma | + | 0.6349 | 63.49% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.22% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.01% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.73% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.80% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.35% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.64% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.44% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.94% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.90% | 85.14% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.47% | 98.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.51% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.31% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.05% | 82.69% |
| CHEMBL204 | P00734 | Thrombin | 82.05% | 96.01% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.40% | 85.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74052242 |
| LOTUS | LTS0110397 |
| wikiData | Q105272484 |