17-(5,6-Dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one
| Internal ID | e340aa43-eda8-48ad-8065-6b768a15e159 |
| 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)-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-26-24(12-14-28(22,23)6)27(5)13-11-21(29)15-20(27)16-25(26)30/h7-8,10,16-19,21-22,29H,9,11-15H2,1-6H3 |
| InChI Key | DKQZQDPIMDUDSP-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) | 37.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/f641cb60-870d-11ee-902a-7dca00aa06fc.jpg "2D Structure of 17-(5,6-Dimethylhept-3-en-2-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6574 | 65.74% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7451 | 74.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8093 | 80.93% |
| OATP1B3 inhibitior | + | 0.9705 | 97.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9425 | 94.25% |
| P-glycoprotein inhibitior | + | 0.7112 | 71.12% |
| P-glycoprotein substrate | - | 0.5810 | 58.10% |
| CYP3A4 substrate | + | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8766 | 87.66% |
| CYP2C9 inhibition | - | 0.9303 | 93.03% |
| CYP2C19 inhibition | - | 0.8897 | 88.97% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | + | 0.4708 | 47.08% |
| CYP inhibitory promiscuity | - | 0.8771 | 87.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4815 | 48.15% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9555 | 95.55% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3592 | 35.92% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6004 | 60.04% |
| skin sensitisation | + | 0.6009 | 60.09% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6218 | 62.18% |
| Acute Oral Toxicity (c) | III | 0.4769 | 47.69% |
| Estrogen receptor binding | + | 0.7409 | 74.09% |
| Androgen receptor binding | + | 0.7102 | 71.02% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.7054 | 70.54% |
| Aromatase binding | + | 0.5261 | 52.61% |
| PPAR gamma | + | 0.6894 | 68.94% |
| Honey bee toxicity | - | 0.6589 | 65.89% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 98.33% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.75% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.69% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.30% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.99% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.65% | 82.69% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.52% | 93.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.64% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.28% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.85% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.75% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.12% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.74% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.33% | 98.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.10% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162875455 |
| LOTUS | LTS0141936 |
| wikiData | Q104166410 |