6,18-Dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol
| Internal ID | e4bd7e71-c312-43e1-8039-de59ac2df200 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 6,18-dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H41NO7/c1-5-8-26-11-22(12-31-2)7-6-16(27)24-14-9-13-15(32-3)10-23(29,17(14)18(13)28)25(30,21(24)26)20(33-4)19(22)24/h13-21,27-30H,5-12H2,1-4H3 |
| InChI Key | YWHBAYCZDOMFAJ-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C25H41NO7 |
| Molecular Weight | 467.60 g/mol |
| Exact Mass | 467.28830265 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | 0.01 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 6,18-Dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/7d6b3270-864e-11ee-a773-23d74cff85f7.jpg "2D Structure of 6,18-Dimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9,16-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6058 | 60.58% |
| Caco-2 | - | 0.6868 | 68.68% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6604 | 66.04% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5757 | 57.57% |
| P-glycoprotein inhibitior | - | 0.8917 | 89.17% |
| P-glycoprotein substrate | + | 0.6646 | 66.46% |
| CYP3A4 substrate | + | 0.7196 | 71.96% |
| CYP2C9 substrate | - | 0.8202 | 82.02% |
| CYP2D6 substrate | + | 0.3924 | 39.24% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.9070 | 90.70% |
| CYP2D6 inhibition | - | 0.9172 | 91.72% |
| CYP1A2 inhibition | - | 0.9473 | 94.73% |
| CYP2C8 inhibition | + | 0.5675 | 56.75% |
| CYP inhibitory promiscuity | - | 0.9743 | 97.43% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6139 | 61.39% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.6434 | 64.34% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3971 | 39.71% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.7116 | 71.16% |
| skin sensitisation | - | 0.8599 | 85.99% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8422 | 84.22% |
| Acute Oral Toxicity (c) | III | 0.4062 | 40.62% |
| Estrogen receptor binding | + | 0.7356 | 73.56% |
| Androgen receptor binding | + | 0.7182 | 71.82% |
| Thyroid receptor binding | + | 0.6416 | 64.16% |
| Glucocorticoid receptor binding | - | 0.5200 | 52.00% |
| Aromatase binding | + | 0.6913 | 69.13% |
| PPAR gamma | + | 0.5895 | 58.95% |
| Honey bee toxicity | - | 0.7559 | 75.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.7184 | 71.84% |
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 | 99.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.08% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.97% | 95.93% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.46% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.16% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.37% | 96.61% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.82% | 95.17% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 90.44% | 95.52% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 90.43% | 95.58% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.24% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.73% | 91.03% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.19% | 92.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.16% | 95.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.33% | 98.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.82% | 95.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.68% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.64% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.48% | 98.99% |
| CHEMBL204 | P00734 | Thrombin | 84.42% | 96.01% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.23% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.12% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.92% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.49% | 97.50% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.43% | 92.86% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.63% | 96.43% |
| CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 82.42% | 97.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.59% | 95.89% |
| CHEMBL234 | P35462 | Dopamine D3 receptor | 80.85% | 90.48% |
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 | 163060870 |
| LOTUS | LTS0145729 |
| wikiData | Q105366546 |