17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 68a48daa-40b4-4b9d-bdd4-62eac6efc6d2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(7-hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CO)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C |
| SMILES (Isomeric) | CC(CO)C(C)C=CC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(=O)C4)C)C |
| InChI | InChI=1S/C28H44O2/c1-18(20(3)17-29)6-7-19(2)24-10-11-25-23-9-8-21-16-22(30)12-14-27(21,4)26(23)13-15-28(24,25)5/h6-7,9,18-21,24-26,29H,8,10-17H2,1-5H3 |
| InChI Key | HCQKGAYOZHKURE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O2 |
| Molecular Weight | 412.60 g/mol |
| Exact Mass | 412.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.59 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/4bfeb240-8654-11ee-926e-f78bc6b7bbea.jpg "2D Structure of 17-(7-Hydroxy-5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5611 | 56.11% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6322 | 63.22% |
| OATP2B1 inhibitior | - | 0.7234 | 72.34% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5408 | 54.08% |
| BSEP inhibitior | + | 0.9229 | 92.29% |
| P-glycoprotein inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein substrate | - | 0.6067 | 60.67% |
| CYP3A4 substrate | + | 0.6357 | 63.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8248 | 82.48% |
| CYP3A4 inhibition | - | 0.8152 | 81.52% |
| CYP2C9 inhibition | - | 0.9210 | 92.10% |
| CYP2C19 inhibition | - | 0.8591 | 85.91% |
| CYP2D6 inhibition | - | 0.9326 | 93.26% |
| CYP1A2 inhibition | - | 0.8518 | 85.18% |
| CYP2C8 inhibition | - | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.8181 | 81.81% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5531 | 55.31% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9733 | 97.33% |
| Skin irritation | - | 0.5285 | 52.85% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7103 | 71.03% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5179 | 51.79% |
| skin sensitisation | - | 0.6770 | 67.70% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7822 | 78.22% |
| Acute Oral Toxicity (c) | III | 0.8372 | 83.72% |
| Estrogen receptor binding | + | 0.8624 | 86.24% |
| Androgen receptor binding | - | 0.4845 | 48.45% |
| Thyroid receptor binding | + | 0.6269 | 62.69% |
| Glucocorticoid receptor binding | + | 0.7696 | 76.96% |
| Aromatase binding | - | 0.6180 | 61.80% |
| PPAR gamma | + | 0.5497 | 54.97% |
| Honey bee toxicity | - | 0.8425 | 84.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9704 | 97.04% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.28% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.11% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.08% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.64% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.81% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.94% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.48% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.32% | 93.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.99% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.38% | 94.75% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 82.42% | 88.81% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.95% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.72% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.51% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75576859 |
| LOTUS | LTS0146179 |
| wikiData | Q104167705 |