10,13-dimethyl-17-(4,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | cc46d6f4-7621-4f97-a0dd-48fe2d537ff3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Gorgostanes and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(4,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H52O/c1-18(2)21(5)19(3)16-20(4)25-10-11-26-24-9-8-22-17-23(30)12-14-28(22,6)27(24)13-15-29(25,26)7/h18-27,30H,8-17H2,1-7H3 |
| InChI Key | KTGGCSVZUGUIFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H52O |
| Molecular Weight | 416.70 g/mol |
| Exact Mass | 416.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.90 |
| Atomic LogP (AlogP) | 7.96 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 10,13-dimethyl-17-(4,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/dc592bd0-85c4-11ee-973d-85be1e9486ac.jpg "2D Structure of 10,13-dimethyl-17-(4,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.4885 | 48.85% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.5841 | 58.41% |
| OATP1B1 inhibitior | - | 0.3265 | 32.65% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6478 | 64.78% |
| P-glycoprotein inhibitior | - | 0.6268 | 62.68% |
| P-glycoprotein substrate | + | 0.5315 | 53.15% |
| CYP3A4 substrate | + | 0.7135 | 71.35% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.9020 | 90.20% |
| CYP2C9 inhibition | - | 0.7690 | 76.90% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.7578 | 75.78% |
| CYP2C8 inhibition | - | 0.8082 | 80.82% |
| CYP inhibitory promiscuity | - | 0.8376 | 83.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6887 | 68.87% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.8447 | 84.47% |
| Skin irritation | + | 0.6400 | 64.00% |
| Skin corrosion | - | 0.8949 | 89.49% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5889 | 58.89% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5468 | 54.68% |
| skin sensitisation | + | 0.6362 | 63.62% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7936 | 79.36% |
| Acute Oral Toxicity (c) | III | 0.8331 | 83.31% |
| Estrogen receptor binding | + | 0.8078 | 80.78% |
| Androgen receptor binding | + | 0.8006 | 80.06% |
| Thyroid receptor binding | + | 0.6241 | 62.41% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.5876 | 58.76% |
| PPAR gamma | - | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.6829 | 68.29% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9604 | 96.04% |
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 | 96.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.31% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.94% | 98.10% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.87% | 95.93% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.11% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.50% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.99% | 96.43% |
| CHEMBL268 | P43235 | Cathepsin K | 87.98% | 96.85% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.87% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.38% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.23% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.89% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.54% | 89.05% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.45% | 98.35% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.82% | 96.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.48% | 98.05% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.43% | 93.18% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.67% | 82.69% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.26% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.96% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.68% | 92.88% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.19% | 85.31% |
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 | 13870241 |
| LOTUS | LTS0129045 |
| wikiData | Q105145777 |