(1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol
Internal ID | 0c1004bd-74fe-4a80-bdeb-87e2e4ed5859 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | (1S,2R,3R,4S,5S,6S,8R,9R,10R,13S,16S,17R,18S)-11-ethyl-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8,16-triol |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6O)OC)O)OC)O)COC |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@H]([C@H]31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)OC)O)COC |
InChI | InChI=1S/C24H39NO6/c1-5-25-10-22(11-29-2)7-6-15(26)24-13-8-12-14(30-3)9-23(28,16(13)18(12)27)17(21(24)25)19(31-4)20(22)24/h12-21,26-28H,5-11H2,1-4H3/t12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22+,23-,24+/m1/s1 |
InChI Key | XRARAKHBJHWUHW-YXQJRNGSSA-N |
Popularity | 0 references in papers |
Molecular Formula | C24H39NO6 |
Molecular Weight | 437.60 g/mol |
Exact Mass | 437.27773796 g/mol |
Topological Polar Surface Area (TPSA) | 91.60 Ų |
XlogP | -0.10 |
There are no found synonyms. |
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 | 99.28% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.73% | 97.25% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 97.48% | 96.38% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.64% | 95.58% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.11% | 85.14% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 94.61% | 95.93% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.18% | 97.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.54% | 90.17% |
CHEMBL1871 | P10275 | Androgen Receptor | 92.59% | 96.43% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.95% | 92.94% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 89.02% | 98.99% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.60% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.55% | 95.89% |
CHEMBL204 | P00734 | Thrombin | 88.53% | 96.01% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.39% | 91.03% |
CHEMBL2581 | P07339 | Cathepsin D | 85.42% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.88% | 94.45% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.85% | 97.28% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.49% | 95.50% |
CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 83.18% | 87.16% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.29% | 97.50% |
CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.26% | 90.24% |
CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.13% | 92.86% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.75% | 100.00% |
CHEMBL2835 | P23458 | Tyrosine-protein kinase JAK1 | 81.65% | 98.79% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.55% | 95.89% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 100.00% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.92% | 95.17% |
CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.30% | 82.38% |
CHEMBL1991 | O14920 | Inhibitor of nuclear factor kappa B kinase beta subunit | 80.22% | 97.15% |
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.
To see more specific details click the taxa you are interested in.
Aconitum japonicum |
Delphinium pentagynum |
PubChem | 101021579 |
LOTUS | LTS0069181 |
wikiData | Q105340297 |