(2'R,5aS,7aR,8S,9S,11aR,11bR)-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid
| Internal ID | c02e9f85-6e56-4ad0-97a3-ed3abc8cd8cb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | (2'R,5aS,7aR,8S,9S,11aR,11bR)-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)/t16-,17-,18-,21-,22+,23-,24+,25+,27+,29-,30+,31+,32+/m1/s1 |
| InChI Key | MXZVBPOYCKIXHN-VTTQUPDQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H42O13 |
| Molecular Weight | 634.70 g/mol |
| Exact Mass | 634.26254139 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of (2'R,5aS,7aR,8S,9S,11aR,11bR)-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4a4bb6f0-86b3-11ee-97ac-73d073973e29.jpg "2D Structure of (2'R,5aS,7aR,8S,9S,11aR,11bR)-9-[(S)-furan-3-yl-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid")
| 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 | 96.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.44% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.53% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.44% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.43% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.33% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 87.49% | 95.83% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.82% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.99% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.68% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.95% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.87% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.18% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.11% | 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.
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| There are no matching plants. |
| PubChem | 163018403 |
| LOTUS | LTS0075058 |
| wikiData | Q105174729 |