(1R,2S,4S,7Z,8R,9S)-5-[(Z)-[(3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methyl]-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one
| Internal ID | 4ddd1229-d7ab-4737-8cac-dcc283717370 |
| Taxonomy | Alkaloids and derivatives > Gelsemium alkaloids |
| IUPAC Name | (1R,2S,4S,7Z,8R,9S)-5-[(Z)-[(3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methyl]-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one |
| SMILES (Canonical) | CC=C1CN(C2CC3(C4CC1C2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)C=C6C7C(CC(C7(CO)O)C)OC6=O |
| SMILES (Isomeric) | C/C=C/1\CN([C@H]2C[C@@]3([C@H]4C[C@@H]1[C@@H]2CO4)C5=C(C=C(C=C5)OC)N(C3=O)OC)/C=C\6/[C@H]7[C@H](C[C@@H]([C@]7(CO)O)C)OC6=O |
| InChI | InChI=1S/C31H38N2O8/c1-5-17-12-32(13-20-27-25(41-28(20)35)8-16(2)31(27,37)15-34)24-11-30(26-10-19(17)21(24)14-40-26)22-7-6-18(38-3)9-23(22)33(39-4)29(30)36/h5-7,9,13,16,19,21,24-27,34,37H,8,10-12,14-15H2,1-4H3/b17-5+,20-13-/t16-,19-,21-,24-,25-,26+,27-,30-,31-/m0/s1 |
| InChI Key | BDAVFAANEJPEMQ-HQFKKKQASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H38N2O8 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.26281617 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7Z,8R,9S)-5-[(Z)-[(3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methyl]-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2'-one](https://plantaedb.com/storage/docs/compounds/2023/11/a4d4efe0-8728-11ee-9f93-dd401e54713f.jpg "2D Structure of (1R,2S,4S,7Z,8R,9S)-5-[(Z)-[(3aS,4S,5S,6aS)-4-hydroxy-4-(hydroxymethyl)-5-methyl-2-oxo-3a,5,6,6a-tetrahydrocyclopenta[b]furan-3-ylidene]methyl]-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-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 | 97.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.70% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.22% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.81% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.04% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 88.52% | 96.12% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.10% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.92% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.84% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.45% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.54% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.28% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.25% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.66% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.91% | 92.94% |
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 | 101858927 |
| LOTUS | LTS0249508 |
| wikiData | Q104923769 |