Turrapubin H
| Internal ID | 226678ed-6e38-408f-82b0-fc679dd954e8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(1aR,3R,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(2-hydroxy-5-oxo-2H-furan-4-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=CC(OC4=O)O)C)C5(C=CC(=O)C(C5CC(=O)OC)(C)C)C)OC(=O)C |
| SMILES (Isomeric) | CC(C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=CC(OC4=O)O)C)[C@]5(C=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C |
| InChI | InChI=1S/C33H42O11/c1-15(2)28(38)43-27-26(41-17(4)34)25(31(7)11-10-21(35)30(5,6)20(31)14-23(36)40-9)16(3)33-22(44-33)13-19(32(27,33)8)18-12-24(37)42-29(18)39/h10-12,15,19-20,22,24-27,37H,3,13-14H2,1-2,4-9H3/t19-,20-,22+,24?,25+,26+,27-,31-,32+,33+/m0/s1 |
| InChI Key | JOCACCLNKWVYKF-VYOTUFSQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C33H42O11 |
| Molecular Weight | 614.70 g/mol |
| Exact Mass | 614.27271215 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.80 |
| CHEMBL2386296 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.31% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.68% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.23% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.49% | 97.79% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 91.59% | 98.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.80% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.62% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.83% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.16% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.99% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.78% | 86.33% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.44% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 84.37% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.36% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.24% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.83% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.10% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.77% | 97.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.17% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.07% | 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.
| Turraea pubescens |
| PubChem | 71725941 |
| LOTUS | LTS0072736 |
| wikiData | Q105132243 |