13-(Hydroxymethyl)-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol
| Internal ID | 2b1c55fe-ac1f-4ada-aa75-1397531cbb25 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
| IUPAC Name | 13-(hydroxymethyl)-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol |
| SMILES (Canonical) | CCCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)CO |
| SMILES (Isomeric) | CCCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6O)OC)O)O)OC)OC)CO |
| InChI | InChI=1S/C25H41NO7/c1-5-8-26-11-22(12-27)7-6-16(32-3)24-14-9-13-15(31-2)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 | ODGJERSCDQAVFS-UHFFFAOYSA-N |
| Popularity | 0 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 |
| There are no found synonyms. |
![2D Structure of 13-(Hydroxymethyl)-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6d06a1a0-8739-11ee-b845-95585cadbf46.jpg "2D Structure of 13-(Hydroxymethyl)-6,16,18-trimethoxy-11-propyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,9-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.41% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.77% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.72% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 93.19% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.61% | 85.14% |
| CHEMBL204 | P00734 | Thrombin | 92.31% | 96.01% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.04% | 96.61% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 90.08% | 95.36% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.34% | 95.58% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.24% | 95.38% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 88.70% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.07% | 89.63% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.06% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.04% | 92.62% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.70% | 98.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.34% | 97.79% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.55% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.26% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.12% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.62% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.60% | 92.86% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.49% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.16% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.50% | 97.14% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.22% | 97.50% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 80.11% | 91.96% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163060681 |
| LOTUS | LTS0124106 |
| wikiData | Q105189844 |