10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | c94e43a2-15dd-4802-9f2b-e731182765e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/c1-17(2)18(3)23-16-24(23)19(4)25-9-10-26-22-8-7-20-15-21(30)11-13-28(20,5)27(22)12-14-29(25,26)6/h7,17-19,21-27,30H,8-16H2,1-6H3 |
| InChI Key | CMQUZVIEHACIBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.50 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/38a994c0-859d-11ee-bec8-234936d396d9.jpg "2D Structure of 10,13-dimethyl-17-[1-[2-(3-methylbutan-2-yl)cyclopropyl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5283 | 52.83% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4877 | 48.77% |
| OATP2B1 inhibitior | - | 0.5915 | 59.15% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6943 | 69.43% |
| P-glycoprotein inhibitior | - | 0.5629 | 56.29% |
| P-glycoprotein substrate | + | 0.6900 | 69.00% |
| CYP3A4 substrate | + | 0.7254 | 72.54% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.8564 | 85.64% |
| CYP2C19 inhibition | - | 0.8587 | 85.87% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8636 | 86.36% |
| CYP2C8 inhibition | + | 0.5283 | 52.83% |
| CYP inhibitory promiscuity | - | 0.7606 | 76.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5255 | 52.55% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | + | 0.6272 | 62.72% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.9144 | 91.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3649 | 36.49% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.7327 | 73.27% |
| skin sensitisation | + | 0.6159 | 61.59% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8216 | 82.16% |
| Acute Oral Toxicity (c) | I | 0.4646 | 46.46% |
| Estrogen receptor binding | + | 0.7964 | 79.64% |
| Androgen receptor binding | + | 0.8135 | 81.35% |
| Thyroid receptor binding | + | 0.6441 | 64.41% |
| Glucocorticoid receptor binding | + | 0.7559 | 75.59% |
| Aromatase binding | - | 0.5543 | 55.43% |
| PPAR gamma | - | 0.5194 | 51.94% |
| Honey bee toxicity | - | 0.7474 | 74.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.06% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.93% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.44% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.06% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.02% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.99% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.27% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.77% | 93.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.32% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.69% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.27% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.53% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14325701 |
| LOTUS | LTS0106747 |
| wikiData | Q104965064 |