Acetylmaymyrsine
| Internal ID | 40adb5a1-7f63-4770-adde-8968a0591705 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives |
| IUPAC Name | [5,12-diacetyloxy-6-(acetyloxymethyl)-4-benzoyloxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] pyridine-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H39NO11/c1-19-15-26(44-30(39)23-11-8-7-9-12-23)29(43-22(4)38)33(18-41-20(2)36)27(45-31(40)24-13-10-14-35-17-24)16-25-28(42-21(3)37)34(19,33)46-32(25,5)6/h7-14,17,19,25-29H,15-16,18H2,1-6H3 |
| InChI Key | POTZRPXUXIFDOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H39NO11 |
| Molecular Weight | 637.70 g/mol |
| Exact Mass | 637.25231106 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| POTZRPXUXIFDOH-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9676 | 96.76% |
| Caco-2 | - | 0.7510 | 75.10% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6971 | 69.71% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.8999 | 89.99% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9809 | 98.09% |
| P-glycoprotein inhibitior | + | 0.9079 | 90.79% |
| P-glycoprotein substrate | - | 0.5503 | 55.03% |
| CYP3A4 substrate | + | 0.6538 | 65.38% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8656 | 86.56% |
| CYP3A4 inhibition | - | 0.5216 | 52.16% |
| CYP2C9 inhibition | - | 0.8119 | 81.19% |
| CYP2C19 inhibition | - | 0.6789 | 67.89% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.7119 | 71.19% |
| CYP2C8 inhibition | + | 0.8491 | 84.91% |
| CYP inhibitory promiscuity | - | 0.6486 | 64.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8259 | 82.59% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8462 | 84.62% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5052 | 50.52% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5978 | 59.78% |
| Acute Oral Toxicity (c) | III | 0.5499 | 54.99% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.6625 | 66.25% |
| Thyroid receptor binding | + | 0.6788 | 67.88% |
| Glucocorticoid receptor binding | + | 0.7186 | 71.86% |
| Aromatase binding | + | 0.5587 | 55.87% |
| PPAR gamma | + | 0.7136 | 71.36% |
| Honey bee toxicity | - | 0.7855 | 78.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | + | 0.9846 | 98.46% |
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 |
|---|---|---|---|---|
| CHEMBL2996 | Q05655 | Protein kinase C delta | 98.29% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.79% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.68% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.56% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.14% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.20% | 91.11% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.70% | 81.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.03% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.57% | 97.50% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.12% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.08% | 83.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.34% | 91.65% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.34% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.88% | 91.07% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.48% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.27% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.11% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 570759 |
| LOTUS | LTS0254430 |
| wikiData | Q105212659 |