(1S,5S,8S,9S,10S,13R,14S,17R)-17-ethenyl-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 73f7276e-6264-4ddd-afcc-48075cd724d5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (1S,5S,8S,9S,10S,13R,14S,17R)-17-ethenyl-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C=C)CCC4C3(C(CC(=O)C4)OCCO)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CC[C@@H]4[C@@]3([C@H](CC(=O)C4)OCCO)C |
| InChI | InChI=1S/C23H36O3/c1-4-15-6-8-19-18-7-5-16-13-17(25)14-21(26-12-11-24)23(16,3)20(18)9-10-22(15,19)2/h4,15-16,18-21,24H,1,5-14H2,2-3H3/t15-,16-,18-,19-,20-,21-,22+,23-/m0/s1 |
| InChI Key | HPVUKSCMRWPYFL-OFKGDIKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H36O3 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,5S,8S,9S,10S,13R,14S,17R)-17-ethenyl-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/619a29e0-846f-11ee-927c-372529aedbda.jpg "2D Structure of (1S,5S,8S,9S,10S,13R,14S,17R)-17-ethenyl-1-(2-hydroxyethoxy)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.6327 | 63.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6156 | 61.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.9535 | 95.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5123 | 51.23% |
| BSEP inhibitior | + | 0.6888 | 68.88% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7532 | 75.32% |
| CYP3A4 substrate | + | 0.7286 | 72.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8105 | 81.05% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.8795 | 87.95% |
| CYP2C19 inhibition | - | 0.7863 | 78.63% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.8732 | 87.32% |
| CYP2C8 inhibition | - | 0.6250 | 62.50% |
| CYP inhibitory promiscuity | - | 0.9364 | 93.64% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9688 | 96.88% |
| Skin irritation | - | 0.5836 | 58.36% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.8442 | 84.42% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6267 | 62.67% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.5649 | 56.49% |
| Acute Oral Toxicity (c) | III | 0.6441 | 64.41% |
| Estrogen receptor binding | + | 0.8686 | 86.86% |
| Androgen receptor binding | + | 0.7217 | 72.17% |
| Thyroid receptor binding | + | 0.7327 | 73.27% |
| Glucocorticoid receptor binding | + | 0.8287 | 82.87% |
| Aromatase binding | + | 0.8063 | 80.63% |
| PPAR gamma | - | 0.5406 | 54.06% |
| Honey bee toxicity | - | 0.7106 | 71.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9623 | 96.23% |
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 | 95.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.23% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.23% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.98% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.29% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.18% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.75% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.68% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.16% | 94.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.41% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.39% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25178453 |
| LOTUS | LTS0075498 |
| wikiData | Q105031913 |