6,8,18-Trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol
| Internal ID | aa2a5eaa-49f5-4fd1-afc6-7d06e049e69b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 6,8,18-trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H43NO7/c1-6-9-27-12-23(13-31-2)8-7-17(28)25-15-10-14-16(32-3)11-24(34-5,18(15)19(14)29)26(30,22(25)27)21(33-4)20(23)25/h14-22,28-30H,6-13H2,1-5H3 |
| InChI Key | BCFXOAHOUGINTF-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C26H43NO7 |
| Molecular Weight | 481.60 g/mol |
| Exact Mass | 481.30395271 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.66 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6,8,18-Trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a2130310-872c-11ee-a279-6b2e3404b729.jpg "2D Structure of 6,8,18-Trimethoxy-13-(methoxymethyl)-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8527 | 85.27% |
| Caco-2 | - | 0.6517 | 65.17% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6098 | 60.98% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9086 | 90.86% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.5660 | 56.60% |
| P-glycoprotein inhibitior | - | 0.8763 | 87.63% |
| P-glycoprotein substrate | + | 0.6775 | 67.75% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 0.8228 | 82.28% |
| CYP2D6 substrate | + | 0.4426 | 44.26% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | - | 0.9575 | 95.75% |
| CYP2C8 inhibition | + | 0.6271 | 62.71% |
| CYP inhibitory promiscuity | - | 0.9607 | 96.07% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6041 | 60.41% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9348 | 93.48% |
| Ames mutagenesis | - | 0.6134 | 61.34% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.6565 | 65.65% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8125 | 81.25% |
| Acute Oral Toxicity (c) | III | 0.4115 | 41.15% |
| Estrogen receptor binding | + | 0.7364 | 73.64% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | - | 0.5443 | 54.43% |
| Aromatase binding | + | 0.6993 | 69.93% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.7760 | 77.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.7127 | 71.27% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.40% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.34% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.21% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.90% | 95.58% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 92.24% | 95.52% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.43% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.74% | 96.61% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.54% | 95.17% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.48% | 92.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.15% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.97% | 98.95% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.45% | 95.36% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.15% | 95.38% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.64% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.55% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.00% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.00% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.68% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.88% | 90.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.72% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.13% | 97.79% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.04% | 91.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.78% | 95.89% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.99% | 100.00% |
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 | 162951710 |
| LOTUS | LTS0064561 |
| wikiData | Q104923279 |