methyl (1R,3'R,11R,12R,17S)-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate
| Internal ID | a6a2c6e9-7ae5-4988-ab6c-bdcee78a0b05 |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1R,3'R,11R,12R,17S)-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H22N2O3/c1-11-20(25-11)10-22-8-7-19-12-5-3-4-6-14(12)21-17(19)16(18(23)24-2)13(20)9-15(19)22/h3-6,11,13,15,21H,7-10H2,1-2H3/t11-,13-,15+,19-,20-/m1/s1 |
| InChI Key | JUZLBWLURBHBPB-MGZKBVSLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22N2O3 |
| Molecular Weight | 338.40 g/mol |
| Exact Mass | 338.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl (1R,3'R,11R,12R,17S)-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/636a7820-85ea-11ee-b40a-8b25a755a54a.jpg "2D Structure of methyl (1R,3'R,11R,12R,17S)-3'-methylspiro[8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-12,2'-oxirane]-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9555 | 95.55% |
| Caco-2 | + | 0.8949 | 89.49% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6090 | 60.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5338 | 53.38% |
| P-glycoprotein inhibitior | - | 0.5504 | 55.04% |
| P-glycoprotein substrate | + | 0.6050 | 60.50% |
| CYP3A4 substrate | + | 0.6791 | 67.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8306 | 83.06% |
| CYP3A4 inhibition | - | 0.7981 | 79.81% |
| CYP2C9 inhibition | - | 0.6737 | 67.37% |
| CYP2C19 inhibition | - | 0.7791 | 77.91% |
| CYP2D6 inhibition | - | 0.5916 | 59.16% |
| CYP1A2 inhibition | - | 0.5704 | 57.04% |
| CYP2C8 inhibition | + | 0.5214 | 52.14% |
| CYP inhibitory promiscuity | - | 0.6816 | 68.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6059 | 60.59% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9974 | 99.74% |
| Skin irritation | - | 0.7721 | 77.21% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7966 | 79.66% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8178 | 81.78% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5570 | 55.70% |
| Acute Oral Toxicity (c) | III | 0.5291 | 52.91% |
| Estrogen receptor binding | + | 0.6605 | 66.05% |
| Androgen receptor binding | + | 0.7076 | 70.76% |
| Thyroid receptor binding | + | 0.5895 | 58.95% |
| Glucocorticoid receptor binding | + | 0.7639 | 76.39% |
| Aromatase binding | + | 0.6012 | 60.12% |
| PPAR gamma | + | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.8813 | 88.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9407 | 94.07% |
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 | 98.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.04% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.10% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.10% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.02% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 88.58% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.28% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.12% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.14% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.52% | 93.03% |
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 | 162991604 |
| LOTUS | LTS0259901 |
| wikiData | Q105135532 |