Methyl 11-methoxy-19-methyloxayohimban-16-carboxylate
| Internal ID | d572d471-80e7-4c8e-9ab0-b0d65f72a3e4 |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl 6-methoxy-16-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H28N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,12,16-18,20,23H,6-7,9-11H2,1-3H3 |
| InChI Key | MXHRBHXSJSGQKW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28N2O4 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.20490738 g/mol |
| Topological Polar Surface Area (TPSA) | 63.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| Methyl 11-methoxy-19-methyloxayohimban-16-carboxylate # |
| Oxayohimban-16-carboxylic acid, 11-methoxy-19-methyl-, methyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | + | 0.8498 | 84.98% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.6943 | 69.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.8522 | 85.22% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5639 | 56.39% |
| BSEP inhibitior | + | 0.9412 | 94.12% |
| P-glycoprotein inhibitior | + | 0.6021 | 60.21% |
| P-glycoprotein substrate | + | 0.7073 | 70.73% |
| CYP3A4 substrate | + | 0.6776 | 67.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4131 | 41.31% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8340 | 83.40% |
| CYP2C19 inhibition | - | 0.9021 | 90.21% |
| CYP2D6 inhibition | - | 0.6012 | 60.12% |
| CYP1A2 inhibition | + | 0.7388 | 73.88% |
| CYP2C8 inhibition | - | 0.5630 | 56.30% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6599 | 65.99% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9536 | 95.36% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8239 | 82.39% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8943 | 89.43% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8153 | 81.53% |
| Acute Oral Toxicity (c) | II | 0.5444 | 54.44% |
| Estrogen receptor binding | + | 0.6634 | 66.34% |
| Androgen receptor binding | + | 0.8450 | 84.50% |
| Thyroid receptor binding | + | 0.6508 | 65.08% |
| Glucocorticoid receptor binding | + | 0.7000 | 70.00% |
| Aromatase binding | - | 0.6477 | 64.77% |
| PPAR gamma | - | 0.6108 | 61.08% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8689 | 86.89% |
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 | 98.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.54% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.59% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.52% | 98.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.36% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.70% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.67% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.01% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.67% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.60% | 90.00% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 84.99% | 100.00% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 84.65% | 90.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.49% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.13% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.68% | 95.89% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.30% | 95.12% |
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 | 633473 |
| LOTUS | LTS0036673 |
| wikiData | Q104252064 |