17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
| Internal ID | 8807494c-bd1d-4fa4-bf17-18557998c42a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O/c1-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30-7)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-23,25-26H,8-18H2,1-7H3 |
| InChI Key | ZBNICHMFKCQMIT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 8.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene](https://plantaedb.com/storage/docs/compounds/2023/11/dc3dde20-854a-11ee-be49-6f530df65278.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.6835 | 68.35% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5349 | 53.49% |
| OATP2B1 inhibitior | - | 0.7262 | 72.62% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.8618 | 86.18% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7462 | 74.62% |
| P-glycoprotein inhibitior | - | 0.5116 | 51.16% |
| P-glycoprotein substrate | - | 0.6010 | 60.10% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.7657 | 76.57% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.8402 | 84.02% |
| CYP2C9 inhibition | - | 0.8405 | 84.05% |
| CYP2C19 inhibition | - | 0.6141 | 61.41% |
| CYP2D6 inhibition | - | 0.9434 | 94.34% |
| CYP1A2 inhibition | - | 0.8903 | 89.03% |
| CYP2C8 inhibition | - | 0.7319 | 73.19% |
| CYP inhibitory promiscuity | - | 0.5323 | 53.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9320 | 93.20% |
| Carcinogenicity (trinary) | Non-required | 0.5457 | 54.57% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8613 | 86.13% |
| Skin irritation | - | 0.5479 | 54.79% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3813 | 38.13% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5048 | 50.48% |
| skin sensitisation | + | 0.5800 | 58.00% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6177 | 61.77% |
| Acute Oral Toxicity (c) | III | 0.7561 | 75.61% |
| Estrogen receptor binding | + | 0.7621 | 76.21% |
| Androgen receptor binding | + | 0.7502 | 75.02% |
| Thyroid receptor binding | + | 0.6300 | 63.00% |
| Glucocorticoid receptor binding | + | 0.7556 | 75.56% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5340 | 53.40% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 | 97.80% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.49% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.46% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 86.16% | 94.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.61% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.29% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.92% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.71% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.46% | 94.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.27% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.22% | 98.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.31% | 92.62% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.21% | 93.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.03% | 82.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.18% | 96.47% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.12% | 94.08% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.11% | 92.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052200 |
| LOTUS | LTS0210044 |
| wikiData | Q105370729 |