Asebotoxin III
| Internal ID | 36f8c037-4c12-4c23-878c-c3e6ab13cd8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate |
| SMILES (Canonical) | CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O |
| SMILES (Isomeric) | CC(C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O)O |
| InChI | InChI=1S/C23H36O8/c1-10(24)18(26)31-16-11-6-7-12-21(5,28)15-14-17(30-14)19(2,3)23(15,29)13(25)8-22(12,16)9-20(11,4)27/h10-17,24-25,27-29H,6-9H2,1-5H3 |
| InChI Key | PTPFNNBWQYPEKV-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C23H36O8 |
| Molecular Weight | 440.50 g/mol |
| Exact Mass | 440.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.00 |
| 28894-73-7 |
| (3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl) 2-hydroxypropanoate |
| BRN 5647634 |
| 5,6,10,16-tetrahydroxy-2,3-epoxygrayanotoxan-14-yl 2-hydroxypropanoate |
| DTXSID00951528 |
| AKOS040750591 |
| Grayanotoxane-5,6,10,14,16-pentol, 2,3-epoxy-, 14-(2-hydroxypropanoate), (2beta,3beta,6beta,14R)- |
| Lactic acid, 2,3-epoxytetradecahydro-4,8,11,11a-tetrahydroxy-1,1,4,8-tetramethyl-7,9a-methano-9aH-cyclopenta(b)heptalen-12-yl ester, (2R,3S,3aS,4R,4aR,7R,8R,9aS,11R,11aR,12R)- |
| 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 | 97.42% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.06% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.98% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.53% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.54% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 89.56% | 82.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.32% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.73% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.75% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.11% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.76% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.45% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.33% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.18% | 95.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.90% | 85.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.81% | 89.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.23% | 90.17% |
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 | 115156 |
| LOTUS | LTS0124899 |
| wikiData | Q82929866 |