methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate
| Internal ID | 3ed43dc3-ee04-4cb4-a3cc-48ad554a0eba |
| Taxonomy | Alkaloids and derivatives > Strychnos alkaloids |
| IUPAC Name | methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H24N2O3/c1-3-13-11-23-9-8-20-14-6-4-5-7-16(14)22-18(20)21(12-24,19(25)26-2)15(13)10-17(20)23/h3-7,15,17,24H,8-12H2,1-2H3/b13-3-/t15-,17-,20+,21-/m0/s1 |
| InChI Key | DSOCELULQRKOMA-OQTQPSEISA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H24N2O3 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.17869263 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/preakuammicine.jpg "2D Structure of methyl (1R,10S,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,8-tetraene-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8392 | 83.92% |
| Caco-2 | + | 0.8002 | 80.02% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7432 | 74.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8887 | 88.87% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8422 | 84.22% |
| P-glycoprotein inhibitior | - | 0.5936 | 59.36% |
| P-glycoprotein substrate | + | 0.5816 | 58.16% |
| CYP3A4 substrate | + | 0.6567 | 65.67% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.6879 | 68.79% |
| CYP3A4 inhibition | - | 0.8336 | 83.36% |
| CYP2C9 inhibition | - | 0.7846 | 78.46% |
| CYP2C19 inhibition | - | 0.8362 | 83.62% |
| CYP2D6 inhibition | - | 0.5919 | 59.19% |
| CYP1A2 inhibition | - | 0.6226 | 62.26% |
| CYP2C8 inhibition | + | 0.5255 | 52.55% |
| CYP inhibitory promiscuity | - | 0.8570 | 85.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | - | 0.9842 | 98.42% |
| Eye irritation | - | 0.9921 | 99.21% |
| Skin irritation | - | 0.7654 | 76.54% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3617 | 36.17% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5090 | 50.90% |
| skin sensitisation | - | 0.8078 | 80.78% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5576 | 55.76% |
| Acute Oral Toxicity (c) | III | 0.6360 | 63.60% |
| Estrogen receptor binding | - | 0.4837 | 48.37% |
| Androgen receptor binding | + | 0.7525 | 75.25% |
| Thyroid receptor binding | + | 0.5798 | 57.98% |
| Glucocorticoid receptor binding | + | 0.6871 | 68.71% |
| Aromatase binding | - | 0.5819 | 58.19% |
| PPAR gamma | - | 0.5419 | 54.19% |
| Honey bee toxicity | - | 0.8448 | 84.48% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9456 | 94.56% |
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 | 98.75% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.79% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.58% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 89.86% | 97.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.77% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.40% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.86% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.14% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.50% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.85% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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