[(1S,2R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate
| Internal ID | 99290338-baa6-47bc-8722-a9b150328811 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | [(1S,2R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO8/c1-13(28)35-19-14-9-15-18(19)24(34-6,10-16(14)31-3)26(29)21(33-5)20-23(12-30-2)8-7-17(32-4)25(15,20)22(26)27-11-23/h11,14-22,29H,7-10,12H2,1-6H3/t14-,15-,16+,17+,18?,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 |
| InChI Key | SMMGDFWGXNKKOO-ZDLILTJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H39NO8 |
| Molecular Weight | 493.60 g/mol |
| Exact Mass | 493.26756720 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/35b2eaf0-82f6-11ee-a84f-4917e87dd756.jpg "2D Structure of [(1S,2R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-9-hydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8857 | 88.57% |
| Caco-2 | - | 0.7100 | 71.00% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6698 | 66.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8945 | 89.45% |
| OATP1B3 inhibitior | + | 0.9239 | 92.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6054 | 60.54% |
| P-glycoprotein inhibitior | - | 0.5406 | 54.06% |
| P-glycoprotein substrate | + | 0.5345 | 53.45% |
| CYP3A4 substrate | + | 0.7324 | 73.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8595 | 85.95% |
| CYP3A4 inhibition | - | 0.6948 | 69.48% |
| CYP2C9 inhibition | - | 0.8647 | 86.47% |
| CYP2C19 inhibition | - | 0.8653 | 86.53% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.8369 | 83.69% |
| CYP2C8 inhibition | + | 0.6348 | 63.48% |
| CYP inhibitory promiscuity | - | 0.9296 | 92.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6595 | 65.95% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9227 | 92.27% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9362 | 93.62% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3748 | 37.48% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5450 | 54.50% |
| skin sensitisation | - | 0.8403 | 84.03% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.5642 | 56.42% |
| Estrogen receptor binding | + | 0.8285 | 82.85% |
| Androgen receptor binding | + | 0.7337 | 73.37% |
| Thyroid receptor binding | + | 0.6271 | 62.71% |
| Glucocorticoid receptor binding | + | 0.5544 | 55.44% |
| Aromatase binding | + | 0.6488 | 64.88% |
| PPAR gamma | + | 0.6990 | 69.90% |
| Honey bee toxicity | - | 0.6993 | 69.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5045 | 50.45% |
| Fish aquatic toxicity | - | 0.4250 | 42.50% |
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 | 99.24% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.90% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.20% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.50% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.01% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.50% | 91.11% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.50% | 97.28% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.20% | 97.53% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.80% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 83.09% | 88.42% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.89% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.78% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.19% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.69% | 98.99% |
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 | 101182519 |
| LOTUS | LTS0163654 |
| wikiData | Q105256022 |