[(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
| Internal ID | 809fa5f7-9f2f-48cc-b704-3e7b221232dc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC1C(CC2C1C3C(C(C(=O)O3)C)C(CC2=C)OC(=O)C)OC4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]1[C@H](C[C@@H]2[C@H]1[C@@H]3[C@H]([C@@H](C(=O)O3)C)[C@H](CC2=C)OC(=O)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C31H42O14/c1-12-9-22(39-16(5)33)25-14(3)30(37)45-27(25)24-13(2)21(10-20(12)24)43-31-29(42-19(8)36)28(41-18(7)35)26(40-17(6)34)23(44-31)11-38-15(4)32/h13-14,20-29,31H,1,9-11H2,2-8H3/t13-,14+,20+,21+,22+,23-,24+,25-,26-,27-,28+,29-,31-/m1/s1 |
| InChI Key | AFKGTEBVDSBJCH-POEHEIEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O14 |
| Molecular Weight | 638.70 g/mol |
| Exact Mass | 638.25745601 g/mol |
| Topological Polar Surface Area (TPSA) | 176.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8315ebc0-86a2-11ee-8c80-c915d90ecc48.jpg "2D Structure of [(2R,3R,4S,5R,6R)-6-[[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.79% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.21% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 89.42% | 92.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.94% | 91.49% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.56% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.34% | 94.45% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 85.12% | 83.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 84.58% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.71% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.53% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.15% | 96.95% |
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.
| Pertya triloba |
| Piper nigrum |
| PubChem | 21636221 |
| LOTUS | LTS0052755 |
| wikiData | Q105173870 |