Methyl 15-ethylidene-13-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate
| Internal ID | 46a81892-3146-4375-9082-bb03a7ea2a96 |
| Taxonomy | Alkaloids and derivatives > Macroline alkaloids |
| IUPAC Name | methyl 15-ethylidene-13-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate |
| SMILES (Canonical) | CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(C(=O)OC)OC |
| SMILES (Isomeric) | CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(C(=O)OC)OC |
| InChI | InChI=1S/C21H24N2O3/c1-4-12-11-23-17-10-15(12)21(26-3,20(24)25-2)18(23)9-14-13-7-5-6-8-16(13)22-19(14)17/h4-8,15,17-18,22H,9-11H2,1-3H3 |
| InChI Key | IPJDRQJBSLBGOM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 54.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 15-ethylidene-13-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c91c6e00-82f4-11ee-90b2-89f58e41893a.jpg "2D Structure of Methyl 15-ethylidene-13-methoxy-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | + | 0.8425 | 84.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.5779 | 57.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9196 | 91.96% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8078 | 80.78% |
| P-glycoprotein inhibitior | + | 0.5760 | 57.60% |
| P-glycoprotein substrate | - | 0.5085 | 50.85% |
| CYP3A4 substrate | + | 0.6993 | 69.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3927 | 39.27% |
| CYP3A4 inhibition | - | 0.7541 | 75.41% |
| CYP2C9 inhibition | - | 0.7026 | 70.26% |
| CYP2C19 inhibition | - | 0.7701 | 77.01% |
| CYP2D6 inhibition | + | 0.5721 | 57.21% |
| CYP1A2 inhibition | + | 0.5959 | 59.59% |
| CYP2C8 inhibition | + | 0.5427 | 54.27% |
| CYP inhibitory promiscuity | + | 0.7203 | 72.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6121 | 61.21% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9865 | 98.65% |
| Skin irritation | - | 0.7753 | 77.53% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9345 | 93.45% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.6216 | 62.16% |
| skin sensitisation | - | 0.8554 | 85.54% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | III | 0.6093 | 60.93% |
| Estrogen receptor binding | + | 0.8649 | 86.49% |
| Androgen receptor binding | + | 0.6952 | 69.52% |
| Thyroid receptor binding | + | 0.7321 | 73.21% |
| Glucocorticoid receptor binding | + | 0.7432 | 74.32% |
| Aromatase binding | - | 0.6215 | 62.15% |
| PPAR gamma | + | 0.5972 | 59.72% |
| Honey bee toxicity | - | 0.8261 | 82.61% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9628 | 96.28% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.89% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.19% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.07% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.67% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 88.53% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.40% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.74% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.71% | 91.49% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.50% | 94.23% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.29% | 92.98% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.11% | 94.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.92% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.44% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.66% | 98.59% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.96% | 97.53% |
| CHEMBL240 | Q12809 | HERG | 80.47% | 89.76% |
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 | 162915737 |
| LOTUS | LTS0049070 |
| wikiData | Q105117272 |