(10R,13R)-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | dafb05b4-3f16-4f0d-86d0-65d4acb1570c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (10R,13R)-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O/c1-4-14-6-8-18-17-7-5-15-13-16(22)9-11-21(15,3)19(17)10-12-20(14,18)2/h4,9,11,14-15,17-19H,1,5-8,10,12-13H2,2-3H3/t14?,15?,17?,18?,19?,20-,21+/m1/s1 |
| InChI Key | JIFKGXKDITUDPD-KCZAQSJBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O |
| Molecular Weight | 298.50 g/mol |
| Exact Mass | 298.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (10R,13R)-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/849aa500-85ae-11ee-812e-3f49cad2a2c4.jpg "2D Structure of (10R,13R)-17-ethenyl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7338 | 73.38% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4176 | 41.76% |
| OATP2B1 inhibitior | - | 0.8708 | 87.08% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6060 | 60.60% |
| P-glycoprotein inhibitior | - | 0.4648 | 46.48% |
| P-glycoprotein substrate | - | 0.8017 | 80.17% |
| CYP3A4 substrate | + | 0.7222 | 72.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8671 | 86.71% |
| CYP3A4 inhibition | - | 0.8167 | 81.67% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.7519 | 75.19% |
| CYP2D6 inhibition | - | 0.9635 | 96.35% |
| CYP1A2 inhibition | - | 0.7603 | 76.03% |
| CYP2C8 inhibition | - | 0.8349 | 83.49% |
| CYP inhibitory promiscuity | - | 0.8947 | 89.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5097 | 50.97% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | - | 0.9440 | 94.40% |
| Skin irritation | + | 0.6003 | 60.03% |
| Skin corrosion | - | 0.9553 | 95.53% |
| Ames mutagenesis | - | 0.8870 | 88.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4364 | 43.64% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5800 | 58.00% |
| skin sensitisation | + | 0.8369 | 83.69% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7400 | 74.00% |
| Acute Oral Toxicity (c) | III | 0.8198 | 81.98% |
| Estrogen receptor binding | + | 0.9234 | 92.34% |
| Androgen receptor binding | + | 0.7883 | 78.83% |
| Thyroid receptor binding | + | 0.6965 | 69.65% |
| Glucocorticoid receptor binding | + | 0.8900 | 89.00% |
| Aromatase binding | + | 0.8152 | 81.52% |
| PPAR gamma | - | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.7471 | 74.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.48% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.77% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 91.69% | 89.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.87% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.34% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.62% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.89% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.88% | 93.04% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.56% | 80.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.35% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.21% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.07% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163193059 |
| LOTUS | LTS0197646 |
| wikiData | Q105128981 |