17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 952bab07-fe66-482f-9814-2d19fd3f46c7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | 17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O/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/h4,14-19,22H,1,5-13H2,2-3H3 |
| InChI Key | JKTCVURCUCFDGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H34O |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.19 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/8befed50-846c-11ee-ab1b-6b8727b6f904.jpg "2D Structure of 17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7367 | 73.67% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5914 | 59.14% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.7554 | 75.54% |
| OATP1B3 inhibitior | + | 0.8622 | 86.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5349 | 53.49% |
| BSEP inhibitior | - | 0.5755 | 57.55% |
| P-glycoprotein inhibitior | - | 0.7597 | 75.97% |
| P-glycoprotein substrate | - | 0.7865 | 78.65% |
| CYP3A4 substrate | + | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8473 | 84.73% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.6445 | 64.45% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.6118 | 61.18% |
| CYP2C8 inhibition | - | 0.7922 | 79.22% |
| CYP inhibitory promiscuity | - | 0.8838 | 88.38% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5338 | 53.38% |
| Eye corrosion | - | 0.9785 | 97.85% |
| Eye irritation | - | 0.9081 | 90.81% |
| Skin irritation | + | 0.6562 | 65.62% |
| Skin corrosion | - | 0.8917 | 89.17% |
| Ames mutagenesis | - | 0.8608 | 86.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4760 | 47.60% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6348 | 63.48% |
| skin sensitisation | + | 0.5611 | 56.11% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.7029 | 70.29% |
| Acute Oral Toxicity (c) | III | 0.8169 | 81.69% |
| Estrogen receptor binding | + | 0.8865 | 88.65% |
| Androgen receptor binding | + | 0.7905 | 79.05% |
| Thyroid receptor binding | + | 0.7937 | 79.37% |
| Glucocorticoid receptor binding | + | 0.8525 | 85.25% |
| Aromatase binding | + | 0.7531 | 75.31% |
| PPAR gamma | - | 0.6600 | 66.00% |
| Honey bee toxicity | - | 0.6207 | 62.07% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9881 | 98.81% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 90.96% | 89.76% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 90.73% | 98.35% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.64% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.57% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.10% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.46% | 95.88% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.37% | 90.17% |
| CHEMBL233 | P35372 | Mu opioid receptor | 85.25% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.15% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.97% | 91.03% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.13% | 98.10% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.46% | 95.42% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 82.30% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.98% | 97.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.14% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12303193 |
| LOTUS | LTS0064401 |
| wikiData | Q105130516 |