(10R,13R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione
| Internal ID | f7de6366-093e-4fbc-afd6-f35019f8a851 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (10R,13R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O4/c1-7-29(33-32,18(2)3)15-10-19(4)22-8-9-23-21-17-26(31)25-16-20(30)11-13-28(25,6)24(21)12-14-27(22,23)5/h7,16,18-19,21-24,32H,1,8-15,17H2,2-6H3/t19-,21?,22?,23?,24?,27-,28-,29?/m1/s1 |
| InChI Key | PGUZRCYRDRXYDE-UOQUCJARSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (10R,13R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1c8652b0-7fbb-11ee-afc3-b12cc440d93e.jpg "2D Structure of (10R,13R)-17-[(2R)-5-hydroperoxy-5-propan-2-ylhept-6-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | - | 0.6301 | 63.01% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 0.7216 | 72.16% |
| OATP1B1 inhibitior | + | 0.7152 | 71.52% |
| OATP1B3 inhibitior | - | 0.3214 | 32.14% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.9437 | 94.37% |
| P-glycoprotein inhibitior | + | 0.6676 | 66.76% |
| P-glycoprotein substrate | - | 0.5942 | 59.42% |
| CYP3A4 substrate | + | 0.7418 | 74.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8494 | 84.94% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.7901 | 79.01% |
| CYP2C19 inhibition | - | 0.8246 | 82.46% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.8360 | 83.60% |
| CYP2C8 inhibition | + | 0.4858 | 48.58% |
| CYP inhibitory promiscuity | - | 0.7289 | 72.89% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9541 | 95.41% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.6454 | 64.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7274 | 72.74% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6153 | 61.53% |
| skin sensitisation | - | 0.7268 | 72.68% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8899 | 88.99% |
| Acute Oral Toxicity (c) | III | 0.6579 | 65.79% |
| Estrogen receptor binding | + | 0.8411 | 84.11% |
| Androgen receptor binding | + | 0.7970 | 79.70% |
| Thyroid receptor binding | + | 0.6482 | 64.82% |
| Glucocorticoid receptor binding | + | 0.8458 | 84.58% |
| Aromatase binding | + | 0.7476 | 74.76% |
| PPAR gamma | + | 0.5277 | 52.77% |
| Honey bee toxicity | - | 0.5877 | 58.77% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.58% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.40% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 94.85% | 89.76% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.19% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.44% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.94% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.41% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.19% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.76% | 85.31% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.12% | 94.78% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.96% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.72% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.68% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.51% | 97.05% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.90% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.86% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.60% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.44% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21775284 |
| LOTUS | LTS0272837 |
| wikiData | Q105208720 |