(5R,7S,10S,13R,14R)-17-acetyl-7-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione
| Internal ID | 7f7b0ac7-a09b-42ee-a0d1-ebdca0ac9fba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | (5R,7S,10S,13R,14R)-17-acetyl-7-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione |
| SMILES (Canonical) | CC(=O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C |
| SMILES (Isomeric) | CC(=O)C1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C |
| InChI | InChI=1S/C24H32O5/c1-12(25)13-9-18(29)24(6)20-14(26)10-16-21(2,3)17(28)7-8-22(16,4)19(20)15(27)11-23(13,24)5/h13-14,16,26H,7-11H2,1-6H3/t13?,14-,16-,22-,23+,24-/m0/s1 |
| InChI Key | AJULRUMEMZKBQI-KFVMEEQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O5 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 88.50 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 97653-93-5 |
| E88837 |
![2D Structure of (5R,7S,10S,13R,14R)-17-acetyl-7-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione](https://plantaedb.com/storage/docs/compounds/2023/11/40c5d9b0-84bc-11ee-9487-b7797a6a9c47.jpg "2D Structure of (5R,7S,10S,13R,14R)-17-acetyl-7-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthrene-3,11,15-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.6532 | 65.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8124 | 81.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8748 | 87.48% |
| OATP1B3 inhibitior | + | 0.9403 | 94.03% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.7484 | 74.84% |
| P-glycoprotein inhibitior | - | 0.5535 | 55.35% |
| P-glycoprotein substrate | - | 0.6915 | 69.15% |
| CYP3A4 substrate | + | 0.6421 | 64.21% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8155 | 81.55% |
| CYP2C9 inhibition | - | 0.8896 | 88.96% |
| CYP2C19 inhibition | - | 0.9738 | 97.38% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.9473 | 94.73% |
| CYP2C8 inhibition | - | 0.5844 | 58.44% |
| CYP inhibitory promiscuity | - | 0.9393 | 93.93% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6208 | 62.08% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.8872 | 88.72% |
| Skin irritation | + | 0.7053 | 70.53% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4626 | 46.26% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6551 | 65.51% |
| skin sensitisation | - | 0.5697 | 56.97% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6568 | 65.68% |
| Acute Oral Toxicity (c) | III | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.6762 | 67.62% |
| Androgen receptor binding | + | 0.6373 | 63.73% |
| Thyroid receptor binding | + | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | + | 0.8045 | 80.45% |
| Aromatase binding | + | 0.6660 | 66.60% |
| PPAR gamma | - | 0.5540 | 55.40% |
| Honey bee toxicity | - | 0.7353 | 73.53% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.79% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.84% | 96.09% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 90.29% | 88.84% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.02% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.30% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.70% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.56% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.88% | 95.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.03% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.95% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.28% | 95.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.11% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.62% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.43% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 138857799 |
| LOTUS | LTS0171515 |
| wikiData | Q104913402 |