(1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one
| Internal ID | f79b019d-01d7-4073-a5cb-34263bf505ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48N2O2/c1-17(2)20-16-30-25-13-15-29(5)23-12-14-28(4)21(18(3)31(6)7)10-11-22(28)19(23)8-9-24(29)26(25)33-27(20)32/h18-19,21-26,30H,8-16H2,1-7H3/t18?,19?,21?,22?,23?,24?,25-,26+,28+,29+/m0/s1 |
| InChI Key | YESYHKZHXJMYRN-HHJLXJTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48N2O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.37157878 g/mol |
| Topological Polar Surface Area (TPSA) | 41.60 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one](https://plantaedb.com/storage/docs/compounds/2023/07/69c2eda0-26a5-11ee-ac66-03377c8377ff.jpg "2D Structure of (1R,5S,14R,20S)-6-[1-(dimethylamino)ethyl]-1,5-dimethyl-17-propan-2-ylidene-15-oxa-19-azapentacyclo[11.9.0.02,10.05,9.014,20]docosan-16-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9736 | 97.36% |
| Caco-2 | - | 0.5382 | 53.82% |
| Blood Brain Barrier | + | 0.7629 | 76.29% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7218 | 72.18% |
| OATP2B1 inhibitior | - | 0.7139 | 71.39% |
| OATP1B1 inhibitior | + | 0.8710 | 87.10% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8929 | 89.29% |
| P-glycoprotein inhibitior | + | 0.6164 | 61.64% |
| P-glycoprotein substrate | - | 0.5518 | 55.18% |
| CYP3A4 substrate | + | 0.7260 | 72.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7637 | 76.37% |
| CYP3A4 inhibition | - | 0.7656 | 76.56% |
| CYP2C9 inhibition | - | 0.7518 | 75.18% |
| CYP2C19 inhibition | - | 0.8159 | 81.59% |
| CYP2D6 inhibition | - | 0.8114 | 81.14% |
| CYP1A2 inhibition | - | 0.7807 | 78.07% |
| CYP2C8 inhibition | - | 0.8466 | 84.66% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | - | 0.7310 | 73.10% |
| Skin corrosion | - | 0.8814 | 88.14% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7168 | 71.68% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.7934 | 79.34% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6967 | 69.67% |
| Acute Oral Toxicity (c) | III | 0.5810 | 58.10% |
| Estrogen receptor binding | + | 0.7970 | 79.70% |
| Androgen receptor binding | + | 0.7194 | 71.94% |
| Thyroid receptor binding | + | 0.6349 | 63.49% |
| Glucocorticoid receptor binding | + | 0.6818 | 68.18% |
| Aromatase binding | + | 0.6955 | 69.55% |
| PPAR gamma | + | 0.6267 | 62.67% |
| Honey bee toxicity | - | 0.6577 | 65.77% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9024 | 90.24% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.70% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.30% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.43% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.49% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.00% | 93.04% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.41% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.07% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 88.68% | 80.96% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.50% | 88.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.95% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.91% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.83% | 96.77% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.08% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.11% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.70% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.03% | 92.88% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.62% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.50% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.20% | 85.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.29% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.13% | 97.79% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.76% | 98.10% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.92% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.44% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.05% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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