16-Decarbomethoxyvinervine
| Internal ID | 4dc17b2e-7bbe-4033-81b3-115979aa9c00 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | (1S,9S,11S,12E,17S)-12-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H24N2O/c1-3-12-11-21-8-7-19-14-5-4-6-15(22-2)18(14)20-16(19)9-13(12)10-17(19)21/h3-6,13,16-17,20H,7-11H2,1-2H3/b12-3-/t13-,16-,17-,19-/m0/s1 |
| InChI Key | AICUDXWZSNYXNE-PPBKKQFESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24N2O |
| Molecular Weight | 296.40 g/mol |
| Exact Mass | 296.188863393 g/mol |
| Topological Polar Surface Area (TPSA) | 24.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL457381 |
| BDBM50292343 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.9087 | 90.87% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4708 | 47.08% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9367 | 93.67% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6330 | 63.30% |
| P-glycoprotein inhibitior | - | 0.8188 | 81.88% |
| P-glycoprotein substrate | + | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.7753 | 77.53% |
| CYP2D6 substrate | + | 0.5902 | 59.02% |
| CYP3A4 inhibition | - | 0.7661 | 76.61% |
| CYP2C9 inhibition | - | 0.8315 | 83.15% |
| CYP2C19 inhibition | - | 0.8333 | 83.33% |
| CYP2D6 inhibition | + | 0.7864 | 78.64% |
| CYP1A2 inhibition | - | 0.6563 | 65.63% |
| CYP2C8 inhibition | + | 0.4527 | 45.27% |
| CYP inhibitory promiscuity | - | 0.6872 | 68.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6833 | 68.33% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9993 | 99.93% |
| Skin irritation | - | 0.7236 | 72.36% |
| Skin corrosion | - | 0.8910 | 89.10% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8616 | 86.16% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8232 | 82.32% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5292 | 52.92% |
| Acute Oral Toxicity (c) | II | 0.4859 | 48.59% |
| Estrogen receptor binding | - | 0.5161 | 51.61% |
| Androgen receptor binding | + | 0.6382 | 63.82% |
| Thyroid receptor binding | + | 0.5820 | 58.20% |
| Glucocorticoid receptor binding | - | 0.6573 | 65.73% |
| Aromatase binding | - | 0.5562 | 55.62% |
| PPAR gamma | - | 0.5519 | 55.19% |
| Honey bee toxicity | - | 0.8393 | 83.93% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8729 | 87.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.26% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.95% | 90.24% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.09% | 95.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.55% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.16% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.58% | 90.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.46% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.09% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.04% | 98.75% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.76% | 91.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.19% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.93% | 91.11% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.77% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.64% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.29% | 82.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.25% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.61% | 98.95% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.11% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10063167 |
| LOTUS | LTS0210458 |
| wikiData | Q104912642 |