Hispitolide D
| Internal ID | 8690f6dd-d2be-4a9b-86cf-ec1641553c09 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Ambrosanolides and secoambrosanolides |
| IUPAC Name | [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylidene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl 3-methylbut-2-enoate |
| SMILES (Canonical) | CC(=CC(=O)OCC1CCC2C(C3(C1(CCC3=O)O)C)OC(=O)C2=C)C |
| SMILES (Isomeric) | CC(=CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C)C |
| InChI | InChI=1S/C20H26O6/c1-11(2)9-16(22)25-10-13-5-6-14-12(3)18(23)26-17(14)19(4)15(21)7-8-20(13,19)24/h9,13-14,17,24H,3,5-8,10H2,1-2,4H3/t13-,14+,17-,19+,20-/m1/s1 |
| InChI Key | TYAWIPYSWAZYAE-DZDZPLTMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.10 |
| hispitolide-D |
| CHEMBL225011 |
| [(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl 3-methylbut-2-enoate |
| 2-Butenoic acid, 3-methyl-, [(3aS,6R,6aR,9aS,9bR)-dodecahydro-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxoazuleno[4,5-b]furan-6-yl]methyl ester |
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.28% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.79% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.38% | 85.14% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 88.17% | 97.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.18% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.86% | 99.23% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.13% | 83.82% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.93% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.44% | 97.79% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.71% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.84% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.80% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.78% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.62% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.25% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 100.00% |
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.
| Parthenium integrifolium |
| PubChem | 16215286 |
| LOTUS | LTS0275610 |
| wikiData | Q105267209 |