11-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 25644b0d-9e16-4a64-89f6-0c214ec57490 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 11-hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C=CC(C)C1CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C |
| SMILES (Isomeric) | CC(C)C=CC(C)C1CCC2C1(CC(C3C2CCC4=CC(=O)C=CC34C)O)C |
| InChI | InChI=1S/C26H38O2/c1-16(2)6-7-17(3)21-10-11-22-20-9-8-18-14-19(27)12-13-25(18,4)24(20)23(28)15-26(21,22)5/h6-7,12-14,16-17,20-24,28H,8-11,15H2,1-5H3 |
| InChI Key | OHIIYCVXNFGIMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O2 |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f3c60620-823a-11ee-a8c3-1f800b9739a4.jpg "2D Structure of 11-Hydroxy-10,13-dimethyl-17-(5-methylhex-3-en-2-yl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5163 | 51.63% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6904 | 69.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9785 | 97.85% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein inhibitior | - | 0.5088 | 50.88% |
| P-glycoprotein substrate | - | 0.6938 | 69.38% |
| CYP3A4 substrate | + | 0.7322 | 73.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.9150 | 91.50% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.7228 | 72.28% |
| CYP2D6 inhibition | - | 0.9454 | 94.54% |
| CYP1A2 inhibition | - | 0.8515 | 85.15% |
| CYP2C8 inhibition | - | 0.7786 | 77.86% |
| CYP inhibitory promiscuity | - | 0.8190 | 81.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5109 | 51.09% |
| Eye corrosion | - | 0.9940 | 99.40% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | + | 0.7309 | 73.09% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7526 | 75.26% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6935 | 69.35% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | + | 0.5276 | 52.76% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7881 | 78.81% |
| Acute Oral Toxicity (c) | III | 0.8650 | 86.50% |
| Estrogen receptor binding | + | 0.9286 | 92.86% |
| Androgen receptor binding | + | 0.8331 | 83.31% |
| Thyroid receptor binding | + | 0.7686 | 76.86% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.5754 | 57.54% |
| PPAR gamma | + | 0.5243 | 52.43% |
| Honey bee toxicity | - | 0.7686 | 76.86% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9867 | 98.67% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.65% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.45% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.12% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.83% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.80% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.33% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.68% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.17% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.55% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.85% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.74% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.48% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.21% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.55% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72752525 |
| LOTUS | LTS0078650 |
| wikiData | Q105192099 |