(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one
| Internal ID | a3603627-844c-41c0-bbfb-dc7c27f643f1 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | (3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one |
| SMILES (Canonical) | CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC5(C4)C6=CC=CC=C6C(=O)N5C)C)C |
| SMILES (Isomeric) | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@]5(C4)C6=CC=CC=C6C(=O)N5C)C)C |
| InChI | InChI=1S/C29H39NO2/c1-18(31)22-11-12-23-20-10-9-19-17-29(25-8-6-5-7-21(25)26(32)30(29)4)16-15-27(19,2)24(20)13-14-28(22,23)3/h5-8,19-20,22-24H,9-17H2,1-4H3/t19-,20-,22+,23-,24-,27-,28+,29+/m0/s1 |
| InChI Key | ATKRAZULXLACEY-CEAGWFGBSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H39NO2 |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 37.40 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one](https://plantaedb.com/storage/docs/compounds/2023/07/d6162e40-25d3-11ee-8fe9-df1cfc3f236e.jpg "2D Structure of (3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-2',10,13-trimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,3'-isoindole]-1'-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.4934 | 49.34% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5108 | 51.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7277 | 72.77% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5136 | 51.36% |
| BSEP inhibitior | + | 0.9936 | 99.36% |
| P-glycoprotein inhibitior | + | 0.7693 | 76.93% |
| P-glycoprotein substrate | - | 0.5820 | 58.20% |
| CYP3A4 substrate | + | 0.7807 | 78.07% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | - | 0.7796 | 77.96% |
| CYP2C9 inhibition | + | 0.6259 | 62.59% |
| CYP2C19 inhibition | + | 0.6456 | 64.56% |
| CYP2D6 inhibition | - | 0.7605 | 76.05% |
| CYP1A2 inhibition | - | 0.5730 | 57.30% |
| CYP2C8 inhibition | - | 0.7313 | 73.13% |
| CYP inhibitory promiscuity | - | 0.6497 | 64.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9709 | 97.09% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.8241 | 82.41% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7114 | 71.14% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5262 | 52.62% |
| skin sensitisation | - | 0.8786 | 87.86% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8547 | 85.47% |
| Acute Oral Toxicity (c) | III | 0.5411 | 54.11% |
| Estrogen receptor binding | + | 0.8785 | 87.85% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.5463 | 54.63% |
| Glucocorticoid receptor binding | + | 0.7769 | 77.69% |
| Aromatase binding | + | 0.6538 | 65.38% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.8228 | 82.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9197 | 91.97% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.58% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.53% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.76% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.13% | 93.03% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 86.86% | 92.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.43% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.37% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.90% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.49% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.23% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.60% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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