2-Deoxy-alpha-ecdysone, 22-O-benzoate
| Internal ID | 023edd89-872a-4bf7-bfeb-53da7ada577b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [2-(3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-hydroxy-6-methylheptan-3-yl] benzoate |
| SMILES (Canonical) | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5 |
| SMILES (Isomeric) | CC(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CCC(C4)O)C)C)O)C(CCC(C)(C)O)OC(=O)C5=CC=CC=C5 |
| InChI | InChI=1S/C34H48O6/c1-21(29(14-15-31(2,3)38)40-30(37)22-9-7-6-8-10-22)24-13-18-34(39)26-20-28(36)27-19-23(35)11-16-32(27,4)25(26)12-17-33(24,34)5/h6-10,20-21,23-25,27,29,35,38-39H,11-19H2,1-5H3 |
| InChI Key | RAXMPURNZKMKND-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C34H48O6 |
| Molecular Weight | 552.70 g/mol |
| Exact Mass | 552.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 2-Deoxy-.alpha.-ecdysone, 22-O-benzoate |
| 3,14,25-Trihydroxy-6-oxocholest-7-en-22-yl benzoate # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.7362 | 73.62% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8840 | 88.40% |
| OATP2B1 inhibitior | - | 0.7172 | 71.72% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | - | 0.4831 | 48.31% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7532 | 75.32% |
| BSEP inhibitior | + | 0.9618 | 96.18% |
| P-glycoprotein inhibitior | + | 0.7333 | 73.33% |
| P-glycoprotein substrate | + | 0.6206 | 62.06% |
| CYP3A4 substrate | + | 0.7124 | 71.24% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8998 | 89.98% |
| CYP3A4 inhibition | - | 0.6291 | 62.91% |
| CYP2C9 inhibition | - | 0.8042 | 80.42% |
| CYP2C19 inhibition | - | 0.8520 | 85.20% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.8103 | 81.03% |
| CYP2C8 inhibition | + | 0.6165 | 61.65% |
| CYP inhibitory promiscuity | - | 0.7169 | 71.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6936 | 69.36% |
| Eye corrosion | - | 0.9964 | 99.64% |
| Eye irritation | - | 0.9411 | 94.11% |
| Skin irritation | + | 0.6001 | 60.01% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.7544 | 75.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7646 | 76.46% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.7619 | 76.19% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.5875 | 58.75% |
| Estrogen receptor binding | + | 0.8131 | 81.31% |
| Androgen receptor binding | + | 0.7911 | 79.11% |
| Thyroid receptor binding | + | 0.5660 | 56.60% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.7385 | 73.85% |
| PPAR gamma | + | 0.6193 | 61.93% |
| Honey bee toxicity | - | 0.8505 | 85.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.10% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.18% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.46% | 91.11% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 94.26% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.09% | 86.33% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.16% | 85.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.21% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.75% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.28% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.95% | 93.99% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.22% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.12% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.78% | 97.14% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.36% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.89% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.52% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.20% | 100.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.17% | 94.08% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.13% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.68% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 571185 |
| LOTUS | LTS0158963 |
| wikiData | Q105232940 |