Minabeolide 5
| Internal ID | ad19ccb5-d393-43b8-bf0c-8d7b5a6bd9fc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
| IUPAC Name | [(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-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/C29H40O5/c1-17-5-10-26(34-27(17)32)18(2)23-8-9-25-22-7-6-20-15-21(31)11-13-28(20,4)24(22)12-14-29(23,25)16-33-19(3)30/h11,13,15,17-18,22-26H,5-10,12,14,16H2,1-4H3/t17-,18-,22+,23+,24-,25-,26+,28-,29-/m0/s1 |
| InChI Key | KMDRJFYWGCLAGL-NXAGNEQWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H40O5 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEBI:67569 |
| CHEMBL1782229 |
| Q27136033 |
| (22R,25S)-3,26-dioxo-22,26-epoxycholesta-1,4-dien-18-yl acetate |
| [(8R,9S,10R,13R,14S,17R)-10-methyl-17-[(1S)-1-[(2R,5S)-5-methyl-6-oxooxan-2-yl]ethyl]-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-13-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.6040 | 60.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8296 | 82.96% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8097 | 80.97% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9680 | 96.80% |
| P-glycoprotein inhibitior | + | 0.8245 | 82.45% |
| P-glycoprotein substrate | - | 0.5275 | 52.75% |
| CYP3A4 substrate | + | 0.7409 | 74.09% |
| 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 | + | 0.6287 | 62.87% |
| 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 | - | 0.9592 | 95.92% |
| Skin irritation | + | 0.4946 | 49.46% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | - | 0.7028 | 70.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7638 | 76.38% |
| Micronuclear | - | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.6515 | 65.15% |
| 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 | - | 0.8231 | 82.31% |
| Acute Oral Toxicity (c) | III | 0.7093 | 70.93% |
| Estrogen receptor binding | + | 0.8909 | 89.09% |
| Androgen receptor binding | + | 0.8437 | 84.37% |
| Thyroid receptor binding | + | 0.5698 | 56.98% |
| Glucocorticoid receptor binding | + | 0.8657 | 86.57% |
| Aromatase binding | + | 0.6462 | 64.62% |
| PPAR gamma | + | 0.6702 | 67.02% |
| Honey bee toxicity | - | 0.7657 | 76.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.07% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.51% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 90.41% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.86% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.33% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.81% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.57% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.31% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.01% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.37% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.13% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.00% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.46% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.95% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.06% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.63% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.51% | 96.38% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.47% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 80.35% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.03% | 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 | 21628410 |
| LOTUS | LTS0068752 |
| wikiData | Q27136033 |