methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-3-ium-19-carboxylate chloride
| Internal ID | 0d77877d-3d96-49ad-8bad-79c88e8344c7 |
| Taxonomy | Alkaloids and derivatives > Yohimbine alkaloids |
| IUPAC Name | methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-3-ium-19-carboxylate chloride |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26N2O3.ClH/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;/h2-5,12,15,17-19,22,24H,6-11H2,1H3;1H |
| InChI Key | PIPZGJSEDRMUAW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27ClN2O3 |
| Molecular Weight | 390.90 g/mol |
| Exact Mass | 390.1710204 g/mol |
| Topological Polar Surface Area (TPSA) | 66.40 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.74 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | + | 0.8463 | 84.63% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6469 | 64.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9201 | 92.01% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8020 | 80.20% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8286 | 82.86% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | + | 0.8273 | 82.73% |
| CYP3A4 substrate | + | 0.7165 | 71.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7576 | 75.76% |
| CYP3A4 inhibition | - | 0.8514 | 85.14% |
| CYP2C9 inhibition | - | 0.8606 | 86.06% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | + | 0.8007 | 80.07% |
| CYP1A2 inhibition | - | 0.6819 | 68.19% |
| CYP2C8 inhibition | - | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | - | 0.8568 | 85.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.4383 | 43.83% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9937 | 99.37% |
| Skin irritation | - | 0.7427 | 74.27% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6478 | 64.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9041 | 90.41% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.8209 | 82.09% |
| Acute Oral Toxicity (c) | III | 0.5304 | 53.04% |
| Estrogen receptor binding | + | 0.6150 | 61.50% |
| Androgen receptor binding | + | 0.7965 | 79.65% |
| Thyroid receptor binding | - | 0.6005 | 60.05% |
| Glucocorticoid receptor binding | - | 0.6442 | 64.42% |
| Aromatase binding | - | 0.7197 | 71.97% |
| PPAR gamma | - | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.7886 | 78.86% |
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 | 98.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.70% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.10% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.03% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.36% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.49% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.40% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.53% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.71% | 95.83% |
| CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.15% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.89% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.06% | 97.14% |
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