(8S,9S,13R,14S,17R)-17-ethenyl-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol
| Internal ID | 31e034f1-9c27-43e9-bc95-b3e7aeaac93e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | (8S,9S,13R,14S,17R)-17-ethenyl-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H28O/c1-4-14-6-9-18-16-8-7-15-13(2)5-10-19(22)20(15)17(16)11-12-21(14,18)3/h4-5,10,14,16-18,22H,1,6-9,11-12H2,2-3H3/t14-,16+,17-,18-,21+/m0/s1 |
| InChI Key | UQVWDRUFZGSXPH-VNKNLUDZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H28O |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.214015512 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.36 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (8S,9S,13R,14S,17R)-17-ethenyl-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/53d91600-855a-11ee-942c-69e5e3172e8e.jpg "2D Structure of (8S,9S,13R,14S,17R)-17-ethenyl-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9136 | 91.36% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5130 | 51.30% |
| OATP2B1 inhibitior | - | 0.8700 | 87.00% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9157 | 91.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.6819 | 68.19% |
| P-glycoprotein inhibitior | - | 0.7079 | 70.79% |
| P-glycoprotein substrate | - | 0.8474 | 84.74% |
| CYP3A4 substrate | + | 0.6772 | 67.72% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.3979 | 39.79% |
| CYP3A4 inhibition | - | 0.8171 | 81.71% |
| CYP2C9 inhibition | - | 0.7972 | 79.72% |
| CYP2C19 inhibition | - | 0.5426 | 54.26% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | + | 0.8552 | 85.52% |
| CYP2C8 inhibition | + | 0.6598 | 65.98% |
| CYP inhibitory promiscuity | - | 0.5105 | 51.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.4502 | 45.02% |
| Eye corrosion | - | 0.9615 | 96.15% |
| Eye irritation | - | 0.9604 | 96.04% |
| Skin irritation | - | 0.5118 | 51.18% |
| Skin corrosion | - | 0.7932 | 79.32% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7767 | 77.67% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.6469 | 64.69% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8584 | 85.84% |
| Acute Oral Toxicity (c) | III | 0.7366 | 73.66% |
| Estrogen receptor binding | + | 0.8066 | 80.66% |
| Androgen receptor binding | + | 0.7652 | 76.52% |
| Thyroid receptor binding | + | 0.7647 | 76.47% |
| Glucocorticoid receptor binding | + | 0.8983 | 89.83% |
| Aromatase binding | + | 0.5239 | 52.39% |
| PPAR gamma | + | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.8554 | 85.54% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.34% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 97.56% | 98.35% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.20% | 91.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.95% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.37% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 91.19% | 89.76% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.46% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.92% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.21% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 81.97% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.48% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.06% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.98% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.52% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.04% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 22833203 |
| LOTUS | LTS0118573 |
| wikiData | Q105277542 |