11-Oacetyl-NGA0187
| Internal ID | 596fa2f1-9e4d-42ba-b21c-546fd707cb27 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3S,5S,7R,8S,9S,10R,11S,13S,14S,16S,17R)-11-acetyloxy-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-3,7-dihydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H50O7/c1-16(2)17(3)9-10-18(4)27-24(38-19(5)33)14-22-26-28(25(39-20(6)34)15-32(22,27)8)31(7)12-11-21(35)13-23(31)29(36)30(26)37/h9-10,16-18,21-28,30,35,37H,11-15H2,1-8H3/b10-9+/t17-,18+,21-,22-,23+,24-,25-,26-,27-,28-,30+,31-,32-/m0/s1 |
| InChI Key | RGLFIQOXXMIOAC-LHBLEUNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H50O7 |
| Molecular Weight | 546.70 g/mol |
| Exact Mass | 546.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.7325 | 73.25% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8645 | 86.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | - | 0.2171 | 21.71% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.7721 | 77.21% |
| P-glycoprotein inhibitior | + | 0.7087 | 70.87% |
| P-glycoprotein substrate | - | 0.6126 | 61.26% |
| CYP3A4 substrate | + | 0.7285 | 72.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | - | 0.7683 | 76.83% |
| CYP2C9 inhibition | - | 0.9007 | 90.07% |
| CYP2C19 inhibition | - | 0.8563 | 85.63% |
| CYP2D6 inhibition | - | 0.9674 | 96.74% |
| CYP1A2 inhibition | - | 0.8200 | 82.00% |
| CYP2C8 inhibition | - | 0.5951 | 59.51% |
| CYP inhibitory promiscuity | - | 0.9593 | 95.93% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6834 | 68.34% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9373 | 93.73% |
| Skin irritation | + | 0.6583 | 65.83% |
| Skin corrosion | - | 0.9447 | 94.47% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3841 | 38.41% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5376 | 53.76% |
| skin sensitisation | - | 0.7728 | 77.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.4855 | 48.55% |
| Acute Oral Toxicity (c) | III | 0.5306 | 53.06% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.6991 | 69.91% |
| Thyroid receptor binding | - | 0.5230 | 52.30% |
| Glucocorticoid receptor binding | + | 0.6849 | 68.49% |
| Aromatase binding | + | 0.6177 | 61.77% |
| PPAR gamma | + | 0.5721 | 57.21% |
| Honey bee toxicity | - | 0.6806 | 68.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.66% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.51% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.52% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.77% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.81% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.10% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.99% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.14% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.02% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.49% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.33% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.05% | 97.25% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.94% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.80% | 86.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.29% | 95.71% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.25% | 94.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.16% | 97.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.04% | 94.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.72% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.70% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.18% | 93.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.64% | 94.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.27% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.01% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139584331 |
| LOTUS | LTS0187208 |
| wikiData | Q77310350 |