methyl (11'R,12S,13S,13'R,14Z,14'Z,17'R,20'S)-14,14'-di(ethylidene)-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.7.1.113,17.02,7.08,19]icosa-1(19),2,4,6-tetraene]-20'-carboxylate
| Internal ID | 0362ada9-db97-4308-b9d0-e15f6572b81f |
| Taxonomy | Alkaloids and derivatives > Vobasan alkaloids |
| IUPAC Name | methyl (11'R,12S,13S,13'R,14Z,14'Z,17'R,20'S)-14,14'-di(ethylidene)-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.7.1.113,17.02,7.08,19]icosa-1(19),2,4,6-tetraene]-20'-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H44N4O2/c1-5-23-20-41(3)34-18-29-27-12-8-10-14-33(27)43-36(29)25(17-28(23)35(34)38(44)45-4)19-39(43)31-15-16-42(21-24(31)6-2)22-30-26-11-7-9-13-32(26)40-37(30)39/h5-14,25,28,31,34-35,40H,15-22H2,1-4H3/b23-5+,24-6+/t25-,28+,31+,34-,35+,39+/m1/s1 |
| InChI Key | ZMCFCLSHQFQSGT-NCCDXFGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H44N4O2 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.34642666 g/mol |
| Topological Polar Surface Area (TPSA) | 53.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 6.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl (11'R,12S,13S,13'R,14Z,14'Z,17'R,20'S)-14,14'-di(ethylidene)-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.7.1.113,17.02,7.08,19]icosa-1(19),2,4,6-tetraene]-20'-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f184b760-7f14-11ee-b539-e5799a22598f.jpg "2D Structure of methyl (11'R,12S,13S,13'R,14Z,14'Z,17'R,20'S)-14,14'-di(ethylidene)-16'-methylspiro[1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene-12,9'-8,16-diazapentacyclo[9.7.1.113,17.02,7.08,19]icosa-1(19),2,4,6-tetraene]-20'-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9781 | 97.81% |
| Caco-2 | - | 0.7359 | 73.59% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5032 | 50.32% |
| OATP2B1 inhibitior | - | 0.5647 | 56.47% |
| OATP1B1 inhibitior | + | 0.8495 | 84.95% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.6237 | 62.37% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 1.0000 | 100.00% |
| P-glycoprotein inhibitior | + | 0.9491 | 94.91% |
| P-glycoprotein substrate | + | 0.8345 | 83.45% |
| CYP3A4 substrate | + | 0.7581 | 75.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7050 | 70.50% |
| CYP3A4 inhibition | + | 0.5232 | 52.32% |
| CYP2C9 inhibition | - | 0.5530 | 55.30% |
| CYP2C19 inhibition | - | 0.8209 | 82.09% |
| CYP2D6 inhibition | + | 0.7176 | 71.76% |
| CYP1A2 inhibition | - | 0.5495 | 54.95% |
| CYP2C8 inhibition | + | 0.7232 | 72.32% |
| CYP inhibitory promiscuity | - | 0.6973 | 69.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6896 | 68.96% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9571 | 95.71% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9311 | 93.11% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9069 | 90.69% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6540 | 65.40% |
| skin sensitisation | - | 0.8556 | 85.56% |
| Respiratory toxicity | + | 0.9778 | 97.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4772 | 47.72% |
| Acute Oral Toxicity (c) | III | 0.5892 | 58.92% |
| Estrogen receptor binding | + | 0.8208 | 82.08% |
| Androgen receptor binding | + | 0.7357 | 73.57% |
| Thyroid receptor binding | + | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.8387 | 83.87% |
| Aromatase binding | + | 0.6194 | 61.94% |
| PPAR gamma | + | 0.7059 | 70.59% |
| Honey bee toxicity | - | 0.7213 | 72.13% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 99.29% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.31% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.97% | 98.59% |
| CHEMBL228 | P31645 | Serotonin transporter | 95.60% | 95.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.62% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.37% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.92% | 95.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.68% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.67% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.48% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.11% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.16% | 95.62% |
| CHEMBL5028 | O14672 | ADAM10 | 84.21% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.73% | 82.69% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.68% | 96.39% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.36% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.31% | 98.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.16% | 94.66% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 81.83% | 97.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.49% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.90% | 93.00% |
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 | 163187210 |
| LOTUS | LTS0242424 |
| wikiData | Q105379341 |