Xestoproxamine A, (rel)-
| Internal ID | 932cc24a-9b3a-4c21-9c40-87b7ce639b88 |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | (8Z,12R,13S,23Z,27S,29S)-1,16-diazatetracyclo[25.3.1.112,16.013,29]dotriaconta-8,23-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52N2/c1-3-7-11-15-20-31-22-19-30-28(25-31)18-14-10-6-2-4-8-12-16-21-32-24-27(17-13-9-5-1)23-29(30)26-32/h5-6,9-10,27-30H,1-4,7-8,11-26H2/b9-5-,10-6-/t27-,28-,29+,30-/m0/s1 |
| InChI Key | MEZYUJANHMJTGP-HCBWJYQNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52N2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.413049667 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.46 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| CHEBI:67769 |
| Q27136247 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.5961 | 59.61% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9432 | 94.32% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7898 | 78.98% |
| P-glycoprotein inhibitior | - | 0.6213 | 62.13% |
| P-glycoprotein substrate | - | 0.8493 | 84.93% |
| CYP3A4 substrate | + | 0.5580 | 55.80% |
| CYP2C9 substrate | - | 0.8235 | 82.35% |
| CYP2D6 substrate | + | 0.5352 | 53.52% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9517 | 95.17% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.7633 | 76.33% |
| CYP2C8 inhibition | - | 0.7289 | 72.89% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | + | 0.9397 | 93.97% |
| Eye irritation | - | 0.7317 | 73.17% |
| Skin irritation | + | 0.8211 | 82.11% |
| Skin corrosion | + | 0.7338 | 73.38% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8633 | 86.33% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8434 | 84.34% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | - | 0.4897 | 48.97% |
| Androgen receptor binding | - | 0.5069 | 50.69% |
| Thyroid receptor binding | - | 0.5282 | 52.82% |
| Glucocorticoid receptor binding | - | 0.6618 | 66.18% |
| Aromatase binding | - | 0.6133 | 61.33% |
| PPAR gamma | - | 0.6091 | 60.91% |
| Honey bee toxicity | - | 0.7408 | 74.08% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.6437 | 64.37% |
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 |
|---|---|---|---|---|
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 94.74% | 97.98% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.63% | 95.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.49% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 93.25% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.59% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.83% | 96.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 86.66% | 88.42% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.77% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.44% | 95.58% |
| CHEMBL240 | Q12809 | HERG | 84.35% | 89.76% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.84% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.79% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.83% | 97.64% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 82.24% | 97.92% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 81.58% | 94.66% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.41% | 95.51% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 80.55% | 98.57% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.10% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 52937691 |
| LOTUS | LTS0145958 |
| wikiData | Q27136247 |