(3S,5R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
| Internal ID | bcac6f9e-a3b9-4106-8f7a-5be66ce133a0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (3S,5R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H34O4/c1-13(25)15-11-19(28)24(6)14-7-8-17-21(2,3)18(27)9-10-22(17,4)20(14)16(26)12-23(15,24)5/h15,17-18,27H,7-12H2,1-6H3/t15-,17+,18+,22+,23-,24-/m1/s1 |
| InChI Key | OPFVUKGFDOGFHA-WQULKZAJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H34O4 |
| Molecular Weight | 386.50 g/mol |
| Exact Mass | 386.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3S,5R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f05cfd70-8082-11ee-ae8f-579c079453fd.jpg "2D Structure of (3S,5R,10S,13R,14R,17S)-17-acetyl-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7480 | 74.80% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8685 | 86.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.8306 | 83.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7147 | 71.47% |
| BSEP inhibitior | + | 0.8943 | 89.43% |
| P-glycoprotein inhibitior | - | 0.6543 | 65.43% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8572 | 85.72% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.9139 | 91.39% |
| CYP2D6 inhibition | - | 0.9579 | 95.79% |
| CYP1A2 inhibition | - | 0.9416 | 94.16% |
| CYP2C8 inhibition | - | 0.7503 | 75.03% |
| CYP inhibitory promiscuity | - | 0.9208 | 92.08% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6268 | 62.68% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.8755 | 87.55% |
| Skin irritation | + | 0.7086 | 70.86% |
| Skin corrosion | - | 0.9502 | 95.02% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4851 | 48.51% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6842 | 68.42% |
| skin sensitisation | - | 0.6114 | 61.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | III | 0.6453 | 64.53% |
| Estrogen receptor binding | + | 0.6361 | 63.61% |
| Androgen receptor binding | + | 0.6291 | 62.91% |
| Thyroid receptor binding | + | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | + | 0.7954 | 79.54% |
| Aromatase binding | + | 0.6486 | 64.86% |
| PPAR gamma | + | 0.6191 | 61.91% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 96.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.14% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.13% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.57% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.48% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.20% | 99.23% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.55% | 97.05% |
| CHEMBL204 | P00734 | Thrombin | 87.36% | 96.01% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.26% | 93.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.59% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.12% | 94.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.67% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.03% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.99% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.72% | 94.45% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 82.20% | 88.84% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.03% | 95.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.53% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.22% | 90.17% |
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 | 139584489 |
| LOTUS | LTS0227296 |
| wikiData | Q77370171 |