Memnobotrin A
| Internal ID | 79051eca-459e-4541-ad56-8d448c02a325 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavans > Isoflavanols |
| IUPAC Name | [(1S,13R,14S,17S,19R)-10-hydroxy-1,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2CC4=C(C=C5C(=C4O3)CNC5=O)O)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@]3([C@@H]2CC4=C(C=C5C(=C4O3)CNC5=O)O)C)C |
| InChI | InChI=1S/C25H33NO5/c1-13(27)30-20-7-8-24(4)18(23(20,2)3)6-9-25(5)19(24)11-15-17(28)10-14-16(21(15)31-25)12-26-22(14)29/h10,18-20,28H,6-9,11-12H2,1-5H3,(H,26,29)/t18-,19+,20-,24-,25-/m0/s1 |
| InChI Key | ICUVEGRXTWNIKO-BOWIAGTOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H33NO5 |
| Molecular Weight | 427.50 g/mol |
| Exact Mass | 427.23587315 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| [(1S,13R,14S,17S,19R)-10-Hydroxy-1,14,18,18-tetramethyl-7-oxo-2-oxa-6-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3,8,10-trien-17-yl] acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9379 | 93.79% |
| Caco-2 | - | 0.5237 | 52.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7817 | 78.17% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8324 | 83.24% |
| OATP1B3 inhibitior | + | 0.9034 | 90.34% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | + | 0.6650 | 66.50% |
| P-glycoprotein substrate | - | 0.5594 | 55.94% |
| CYP3A4 substrate | + | 0.6853 | 68.53% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8437 | 84.37% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.8195 | 81.95% |
| CYP2C19 inhibition | - | 0.7616 | 76.16% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.7718 | 77.18% |
| CYP2C8 inhibition | + | 0.5325 | 53.25% |
| CYP inhibitory promiscuity | - | 0.8361 | 83.61% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5745 | 57.45% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9255 | 92.55% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9374 | 93.74% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4420 | 44.20% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.6427 | 64.27% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6223 | 62.23% |
| Acute Oral Toxicity (c) | III | 0.5882 | 58.82% |
| Estrogen receptor binding | + | 0.8664 | 86.64% |
| Androgen receptor binding | + | 0.6317 | 63.17% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.8827 | 88.27% |
| Aromatase binding | + | 0.8082 | 80.82% |
| PPAR gamma | + | 0.7960 | 79.60% |
| Honey bee toxicity | - | 0.7975 | 79.75% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.58% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.33% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.19% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.28% | 92.94% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 91.59% | 95.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.63% | 97.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.93% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.22% | 95.89% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 88.77% | 91.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.70% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.63% | 82.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.68% | 91.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.60% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.92% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.77% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.80% | 98.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.29% | 97.28% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10574496 |
| LOTUS | LTS0120659 |
| wikiData | Q77510418 |