methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid
| Internal ID | 59e4fbbf-0d16-49a2-96cc-7b2d1a431bfe |
| Taxonomy | Alkaloids and derivatives > Ibogan-type alkaloids |
| IUPAC Name | methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid |
| SMILES (Canonical) | CCC1=CC2CC3(C1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O |
| SMILES (Isomeric) | CCC1=CC2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC.OS(=O)(=O)O |
| InChI | InChI=1S/C21H24N2O2.H2O4S/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18;1-5(2,3)4/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3;(H2,1,2,3,4)/t13?,19-,21+;/m1./s1 |
| InChI Key | ULBHCCBAHJWZET-SADKPMMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26N2O6S |
| Molecular Weight | 434.50 g/mol |
| Exact Mass | 434.15115773 g/mol |
| Topological Polar Surface Area (TPSA) | 128.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid](https://plantaedb.com/storage/docs/compounds/2023/07/8bc2ffc0-26be-11ee-8986-6daf62e2ec19.jpg "2D Structure of methyl (1R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate;sulfuric acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8235 | 82.35% |
| Caco-2 | + | 0.8523 | 85.23% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4506 | 45.06% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9053 | 90.53% |
| OATP1B3 inhibitior | + | 0.9371 | 93.71% |
| MATE1 inhibitior | - | 0.6051 | 60.51% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8899 | 88.99% |
| P-glycoprotein inhibitior | + | 0.8603 | 86.03% |
| P-glycoprotein substrate | + | 0.9276 | 92.76% |
| CYP3A4 substrate | + | 0.6932 | 69.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7165 | 71.65% |
| CYP3A4 inhibition | - | 0.5223 | 52.23% |
| CYP2C9 inhibition | - | 0.6951 | 69.51% |
| CYP2C19 inhibition | - | 0.6941 | 69.41% |
| CYP2D6 inhibition | - | 0.8387 | 83.87% |
| CYP1A2 inhibition | - | 0.7070 | 70.70% |
| CYP2C8 inhibition | - | 0.6269 | 62.69% |
| CYP inhibitory promiscuity | - | 0.7055 | 70.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.6289 | 62.89% |
| Eye corrosion | - | 0.9769 | 97.69% |
| Eye irritation | - | 0.9915 | 99.15% |
| Skin irritation | - | 0.7613 | 76.13% |
| Skin corrosion | - | 0.9128 | 91.28% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8244 | 82.44% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8243 | 82.43% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8018 | 80.18% |
| Acute Oral Toxicity (c) | III | 0.5747 | 57.47% |
| Estrogen receptor binding | + | 0.5935 | 59.35% |
| Androgen receptor binding | + | 0.6489 | 64.89% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6214 | 62.14% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5836 | 58.36% |
| Honey bee toxicity | - | 0.7880 | 78.80% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9931 | 99.31% |
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 | 99.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.17% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.53% | 98.59% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.05% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.08% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.96% | 85.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 88.66% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.10% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 86.80% | 97.50% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 85.46% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.39% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.36% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.64% | 95.83% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.81% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.27% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.17% | 90.08% |
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compound!
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