(-)-Eburnamenine
| Internal ID | fc56fc79-910e-4a7b-820a-59c8ef84ca42 |
| Taxonomy | Alkaloids and derivatives > Eburnan-type alkaloids |
| IUPAC Name | (15S,19S)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H22N2/c1-2-19-9-5-11-20-12-8-15-14-6-3-4-7-16(14)21(13-10-19)17(15)18(19)20/h3-4,6-7,10,13,18H,2,5,8-9,11-12H2,1H3/t18-,19+/m1/s1 |
| InChI Key | VKTOXAGUZWAECL-MOPGFXCFSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H22N2 |
| Molecular Weight | 278.40 g/mol |
| Exact Mass | 278.178298710 g/mol |
| Topological Polar Surface Area (TPSA) | 8.20 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.22 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Vincamenine |
| cis-Vincamenine |
| Eburnamenine, (-)- |
| MMV45AA7GJ |
| UNII-MMV45AA7GJ |
| Eburnamenine, (3alpha,16alpha)- |
| 38199-30-3 |
| SCHEMBL8060857 |
| CHEMBL1097688 |
| EBURNAMENINE, (3.ALPHA.,16.ALPHA.)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.9559 | 95.59% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4272 | 42.72% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5411 | 54.11% |
| P-glycoprotein inhibitior | - | 0.8078 | 80.78% |
| P-glycoprotein substrate | - | 0.5372 | 53.72% |
| CYP3A4 substrate | + | 0.6173 | 61.73% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.6941 | 69.41% |
| CYP2C9 inhibition | - | 0.8873 | 88.73% |
| CYP2C19 inhibition | - | 0.7165 | 71.65% |
| CYP2D6 inhibition | + | 0.7311 | 73.11% |
| CYP1A2 inhibition | - | 0.8349 | 83.49% |
| CYP2C8 inhibition | + | 0.4556 | 45.56% |
| CYP inhibitory promiscuity | + | 0.7996 | 79.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9922 | 99.22% |
| Skin irritation | - | 0.7067 | 70.67% |
| Skin corrosion | - | 0.9107 | 91.07% |
| Ames mutagenesis | - | 0.5024 | 50.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9318 | 93.18% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6202 | 62.02% |
| skin sensitisation | - | 0.8098 | 80.98% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8854 | 88.54% |
| Acute Oral Toxicity (c) | III | 0.7120 | 71.20% |
| Estrogen receptor binding | + | 0.6815 | 68.15% |
| Androgen receptor binding | - | 0.5160 | 51.60% |
| Thyroid receptor binding | + | 0.7122 | 71.22% |
| Glucocorticoid receptor binding | + | 0.5696 | 56.96% |
| Aromatase binding | + | 0.6501 | 65.01% |
| PPAR gamma | + | 0.5284 | 52.84% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 97.73% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.30% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.13% | 93.99% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.46% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.91% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.60% | 98.59% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.55% | 95.83% |
| CHEMBL240 | Q12809 | HERG | 84.19% | 89.76% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.73% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.14% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.93% | 97.09% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 81.80% | 91.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.93% | 97.50% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 80.22% | 97.50% |
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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| PubChem | 15559073 |
| LOTUS | LTS0209416 |
| wikiData | Q104252033 |