17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 3295a6e4-3061-465e-a18a-628c9884c6b1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O/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/h9-10,17-20,24,26H,7-8,11-16H2,1-6H3 |
| InChI Key | RJJJGGWJMPYXMY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.68 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/abd8f180-8721-11ee-8c67-f3624f9a9474.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-1,2,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6981 | 69.81% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9603 | 96.03% |
| P-glycoprotein inhibitior | + | 0.7192 | 71.92% |
| P-glycoprotein substrate | - | 0.6617 | 66.17% |
| CYP3A4 substrate | + | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.8189 | 81.89% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9727 | 97.27% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7643 | 76.43% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5756 | 57.56% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6701 | 67.01% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | + | 0.8138 | 81.38% |
| Thyroid receptor binding | + | 0.7745 | 77.45% |
| Glucocorticoid receptor binding | + | 0.7901 | 79.01% |
| Aromatase binding | - | 0.5311 | 53.11% |
| PPAR gamma | + | 0.5761 | 57.61% |
| Honey bee toxicity | - | 0.8464 | 84.64% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.22% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.43% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.89% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.81% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.87% | 98.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.86% | 94.78% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.83% | 92.62% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.64% | 91.76% |
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 | 74000076 |
| LOTUS | LTS0082247 |
| wikiData | Q105237543 |