17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
| Internal ID | c42bd8cb-cde3-4a52-b85a-0e72295063a8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h7-8,15-19,22-24H,9-14H2,1-6H3 |
| InChI Key | RMKUNHROPPZENV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H40O2 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.72 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/fc8de070-838c-11ee-b9de-0dca53b54cd3.jpg "2D Structure of 17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5409 | 54.09% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7895 | 78.95% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9722 | 97.22% |
| P-glycoprotein inhibitior | + | 0.7688 | 76.88% |
| P-glycoprotein substrate | - | 0.7323 | 73.23% |
| CYP3A4 substrate | + | 0.6576 | 65.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8800 | 88.00% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | + | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8139 | 81.39% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6519 | 65.19% |
| skin sensitisation | + | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7688 | 76.88% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.8583 | 85.83% |
| Androgen receptor binding | + | 0.6619 | 66.19% |
| Thyroid receptor binding | + | 0.6626 | 66.26% |
| Glucocorticoid receptor binding | + | 0.7689 | 76.89% |
| Aromatase binding | - | 0.4887 | 48.87% |
| PPAR gamma | + | 0.5811 | 58.11% |
| Honey bee toxicity | - | 0.7726 | 77.26% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.35% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.50% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.81% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.44% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.83% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.47% | 100.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.39% | 85.30% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.23% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.23% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.31% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.60% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.64% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.39% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051360 |
| LOTUS | LTS0089924 |
| wikiData | Q105240861 |