Minabeolide 2
| Internal ID | 5204298c-adda-4644-822a-d7d949e7b0fc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(8R,9S,10R,13R,14S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40O5/c1-17-14-27(35-28(33)18(17)2)19(3)24-8-9-26-23-7-6-21-15-22(32)10-12-29(21,5)25(23)11-13-30(24,26)16-34-20(4)31/h10,12,15,19,23-27H,6-9,11,13-14,16H2,1-5H3/t19-,23+,24+,25-,26-,27+,29-,30-/m0/s1 |
| InChI Key | FGHNAYQOKIGUIZ-OYMMUSFMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H40O5 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:67567 |
| CHEMBL1782227 |
| Q27136031 |
| (22R)-3,26-dioxo-22,26-epoxyergosta-1,4,24-trien-18-yl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5822 | 58.22% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8296 | 82.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8163 | 81.63% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9869 | 98.69% |
| P-glycoprotein inhibitior | + | 0.8809 | 88.09% |
| P-glycoprotein substrate | - | 0.5145 | 51.45% |
| CYP3A4 substrate | + | 0.7493 | 74.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9138 | 91.38% |
| CYP3A4 inhibition | - | 0.7527 | 75.27% |
| CYP2C9 inhibition | - | 0.9012 | 90.12% |
| CYP2C19 inhibition | - | 0.9254 | 92.54% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | + | 0.7074 | 70.74% |
| CYP inhibitory promiscuity | - | 0.7216 | 72.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6664 | 66.64% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | + | 0.4946 | 49.46% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.6528 | 65.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8260 | 82.60% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6111 | 61.11% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6498 | 64.98% |
| Acute Oral Toxicity (c) | III | 0.7093 | 70.93% |
| Estrogen receptor binding | + | 0.8950 | 89.50% |
| Androgen receptor binding | + | 0.8395 | 83.95% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.9014 | 90.14% |
| Aromatase binding | + | 0.6899 | 68.99% |
| PPAR gamma | + | 0.6725 | 67.25% |
| Honey bee toxicity | - | 0.7910 | 79.10% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 96.79% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.11% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.06% | 91.11% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 88.79% | 91.65% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.73% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.81% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.77% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.95% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.83% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.43% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.12% | 99.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.50% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.48% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.40% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.88% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.19% | 92.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.07% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.78% | 97.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.34% | 93.04% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.26% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.75% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.59% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.33% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53262729 |
| LOTUS | LTS0120139 |
| wikiData | Q27136031 |