[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
Internal ID | 3b902941-65b6-4c78-b2c7-04c316532968 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids |
IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-8,9,16-trihydroxy-6,18-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate |
SMILES (Canonical) | CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)OC)O)COC |
SMILES (Isomeric) | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2[C@@H]([C@@]([C@H]31)([C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6OC(=O)C)OC)O)O)OC)O)COC |
InChI | InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)35-13(2)28)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22+,23+,24-,25+,26-/m1/s1 |
InChI Key | TUFFXFNBZVRWRL-FQCWPTJPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H41NO8 |
Molecular Weight | 495.60 g/mol |
Exact Mass | 495.28321727 g/mol |
Topological Polar Surface Area (TPSA) | 118.00 Ų |
XlogP | -0.50 |
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 | 99.30% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.52% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.28% | 85.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.73% | 96.38% |
CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 93.60% | 95.52% |
CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.24% | 97.21% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.86% | 96.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.76% | 97.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.60% | 91.19% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.72% | 96.61% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.69% | 94.33% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.26% | 98.99% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 86.14% | 97.28% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 85.39% | 95.93% |
CHEMBL204 | P00734 | Thrombin | 85.19% | 96.01% |
CHEMBL2581 | P07339 | Cathepsin D | 84.67% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.53% | 95.89% |
CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.70% | 95.58% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.49% | 86.33% |
CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.43% | 97.50% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.05% | 95.50% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.97% | 92.62% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.82% | 95.36% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.81% | 96.77% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.32% | 91.24% |
CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.90% | 93.03% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.66% | 91.07% |
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.
Delphinium tatsienense |
Delphinium umbrosum |
PubChem | 101278264 |
LOTUS | LTS0124649 |
wikiData | Q105264715 |