methyl (1R,2R,4S,9R,17S,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate
| Internal ID | 36020acc-15b4-4d64-9c19-eb9432185084 |
| Taxonomy | Alkaloids and derivatives > Aspidofractine alkaloids |
| IUPAC Name | methyl (1R,2R,4S,9R,17S,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O3/c1-25-17(24)13-10-19-6-7-21(13)20(12-4-2-3-5-14(12)22-21)8-9-23(18(19)20)11-15-16(19)26-15/h2-5,13,15-16,18,22H,6-11H2,1H3/t13-,15-,16-,18-,19-,20+,21-/m0/s1 |
| InChI Key | PKVIZXKEMISSGB-BVHKKDIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 54.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of methyl (1R,2R,4S,9R,17S,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c2fbca20-8565-11ee-9f88-e5ed9c0242aa.jpg "2D Structure of methyl (1R,2R,4S,9R,17S,18R,22R)-3-oxa-6,16-diazaheptacyclo[15.2.2.11,6.02,4.09,17.010,15.09,22]docosa-10,12,14-triene-18-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | + | 0.7629 | 76.29% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5862 | 58.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6414 | 64.14% |
| P-glycoprotein inhibitior | - | 0.7876 | 78.76% |
| P-glycoprotein substrate | + | 0.5821 | 58.21% |
| CYP3A4 substrate | + | 0.6713 | 67.13% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | + | 0.3609 | 36.09% |
| CYP3A4 inhibition | + | 0.6134 | 61.34% |
| CYP2C9 inhibition | - | 0.7014 | 70.14% |
| CYP2C19 inhibition | - | 0.7087 | 70.87% |
| CYP2D6 inhibition | - | 0.6366 | 63.66% |
| CYP1A2 inhibition | - | 0.5691 | 56.91% |
| CYP2C8 inhibition | - | 0.7353 | 73.53% |
| CYP inhibitory promiscuity | - | 0.7700 | 77.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6498 | 64.98% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9960 | 99.60% |
| Skin irritation | - | 0.7849 | 78.49% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7020 | 70.20% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8376 | 83.76% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.8025 | 80.25% |
| Acute Oral Toxicity (c) | III | 0.5119 | 51.19% |
| Estrogen receptor binding | + | 0.6991 | 69.91% |
| Androgen receptor binding | + | 0.7611 | 76.11% |
| Thyroid receptor binding | + | 0.5210 | 52.10% |
| Glucocorticoid receptor binding | + | 0.5960 | 59.60% |
| Aromatase binding | + | 0.6339 | 63.39% |
| PPAR gamma | + | 0.5655 | 56.55% |
| Honey bee toxicity | - | 0.8908 | 89.08% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4120 | 41.20% |
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 | 98.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.10% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.08% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.96% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.64% | 90.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.59% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.48% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.13% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.47% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.07% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.04% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.71% | 95.89% |
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 | 163005873 |
| LOTUS | LTS0176247 |
| wikiData | Q105210687 |