2-[[4-Hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methylamino]-1'-methoxy-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2'-one
| Internal ID | 3d178650-e778-4811-8935-ef1cdbe6f3a3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 2-[[4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methylamino]-1'-methoxy-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2'-one |
| SMILES (Canonical) | CCC(=O)C1=CC2C3(CC(C1CO2)NC=C4C5C(CC(C5(CO)O)C)OC4=O)C6=CC=CC=C6N(C3=O)OC |
| SMILES (Isomeric) | CCC(=O)C1=CC2C3(CC(C1CO2)NC=C4C5C(CC(C5(CO)O)C)OC4=O)C6=CC=CC=C6N(C3=O)OC |
| InChI | InChI=1S/C29H34N2O8/c1-4-22(33)16-10-24-28(19-7-5-6-8-21(19)31(37-3)27(28)35)11-20(18(16)13-38-24)30-12-17-25-23(39-26(17)34)9-15(2)29(25,36)14-32/h5-8,10,12,15,18,20,23-25,30,32,36H,4,9,11,13-14H2,1-3H3 |
| InChI Key | ACHNPLVAYHURPC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34N2O8 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.23151605 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 0.80 |
| There are no found synonyms. |
![2D Structure of 2-[[4-Hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methylamino]-1'-methoxy-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/47eb8460-85f2-11ee-a27e-afe902e10b2f.jpg "2D Structure of 2-[[4-Hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methylamino]-1'-methoxy-8-propanoylspiro[6-oxabicyclo[3.2.2]non-8-ene-4,3'-indole]-2'-one")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.92% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.91% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.42% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.91% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.05% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 85.12% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.25% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.38% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.37% | 96.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.59% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.51% | 89.00% |
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.
| Gelsemium elegans |
| PubChem | 163041795 |
| LOTUS | LTS0115307 |
| wikiData | Q104909098 |