Asebotoxin I
| Internal ID | 023648b3-7cfe-4262-810e-1e1b909f24a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | [(1S,3R,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)CC(C4(C)C)O)O)O)CC2(C)O |
| SMILES (Isomeric) | CCC(=O)OC1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| InChI | InChI=1S/C23H38O7/c1-6-17(26)30-18-12-7-8-13-21(5,28)14-9-15(24)19(2,3)23(14,29)16(25)10-22(13,18)11-20(12,4)27/h12-16,18,24-25,27-29H,6-11H2,1-5H3/t12-,13+,14+,15+,16-,18?,20-,21-,22+,23+/m1/s1 |
| InChI Key | UVIOAKNWFGGRCJ-SZLBESSXSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H38O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 1.30 |
| 23984-17-0 |
| DTXSID60946834 |
| Grayanotoxane-3,5,6,10,14,16-hexol, 14-propionate, (3-beta,6-beta,14R)- |
| 7,9a-Methano-9a-alpha-H-cyclopenta(b)-heptalene-2,4,8,11,11a-beta,12(1H)-hexol, 2-alpha,3,3a-beta,4,4a-beta,5,6,7-beta,8,9,10,11-alpha-dodecahydro-1,1,4-beta,8-beta-tetramethyl-, 12-propionate |
| 3,5,6,10,16-Pentahydroxygrayanotoxan-14-yl propanoate |
| [(1S,3S,4R,6S,8S,9R,10R,13R,14R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] propanoate |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.03% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.07% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.57% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.87% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.11% | 96.61% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.42% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.11% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.76% | 90.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.79% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.76% | 95.93% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.21% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.02% | 94.45% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 83.94% | 82.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.12% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.09% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.23% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.90% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.80% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.47% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.42% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.34% | 97.50% |
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.
| Pieris japonica |
| PubChem | 168155 |
| LOTUS | LTS0092534 |
| wikiData | Q82924551 |