17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one
| Internal ID | 04499105-58b5-4368-a78e-bb5f1269f8b6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O/c1-8-22(19(2)3)10-9-20(4)24-13-14-26-23-11-12-25-21(5)28(31)16-18-30(25,7)27(23)15-17-29(24,26)6/h19-20,22,24-25,27H,5,8-18H2,1-4,6-7H3 |
| InChI Key | OIQXLYXVBPOAHN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 8.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ce37cc0-82da-11ee-9297-032273a7fda8.jpg "2D Structure of 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-4-methylidene-2,5,6,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5666 | 56.66% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4397 | 43.97% |
| OATP2B1 inhibitior | - | 0.7188 | 71.88% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9528 | 95.28% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8023 | 80.23% |
| P-glycoprotein inhibitior | + | 0.6297 | 62.97% |
| P-glycoprotein substrate | - | 0.6208 | 62.08% |
| CYP3A4 substrate | + | 0.6184 | 61.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8311 | 83.11% |
| CYP3A4 inhibition | - | 0.8637 | 86.37% |
| CYP2C9 inhibition | - | 0.8590 | 85.90% |
| CYP2C19 inhibition | - | 0.6357 | 63.57% |
| CYP2D6 inhibition | - | 0.9392 | 93.92% |
| CYP1A2 inhibition | - | 0.8380 | 83.80% |
| CYP2C8 inhibition | - | 0.8157 | 81.57% |
| CYP inhibitory promiscuity | - | 0.5081 | 50.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5380 | 53.80% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.8532 | 85.32% |
| Skin irritation | + | 0.5280 | 52.80% |
| Skin corrosion | - | 0.9700 | 97.00% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6177 | 61.77% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5108 | 51.08% |
| skin sensitisation | + | 0.7405 | 74.05% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5966 | 59.66% |
| Acute Oral Toxicity (c) | III | 0.7199 | 71.99% |
| Estrogen receptor binding | + | 0.7655 | 76.55% |
| Androgen receptor binding | + | 0.7517 | 75.17% |
| Thyroid receptor binding | + | 0.6353 | 63.53% |
| Glucocorticoid receptor binding | + | 0.7837 | 78.37% |
| Aromatase binding | - | 0.5517 | 55.17% |
| PPAR gamma | + | 0.5239 | 52.39% |
| Honey bee toxicity | - | 0.7913 | 79.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.47% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.13% | 96.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.53% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.17% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.89% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.41% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.22% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.46% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.90% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.32% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.86% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.56% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.25% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85081554 |
| LOTUS | LTS0089517 |
| wikiData | Q105192686 |