(1R,2S,4S,7E,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2',6-dione
Internal ID | 3972a343-5206-4a10-8e2c-ae92b55d9a84 |
Taxonomy | Alkaloids and derivatives > Gelsemium alkaloids |
IUPAC Name | (1R,2S,4S,7E,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2',6-dione |
SMILES (Canonical) | CC=C1C2CC3C4(CC(C2CO3)NC1=O)C5=C(C=C(C=C5)OC)N(C4=O)OC |
SMILES (Isomeric) | C/C=C/1\[C@@H]2C[C@@H]3[C@]4(C[C@@H]([C@H]2CO3)NC1=O)C5=C(C=C(C=C5)OC)N(C4=O)OC |
InChI | InChI=1S/C21H24N2O5/c1-4-12-13-8-18-21(9-16(22-19(12)24)14(13)10-28-18)15-6-5-11(26-2)7-17(15)23(27-3)20(21)25/h4-7,13-14,16,18H,8-10H2,1-3H3,(H,22,24)/b12-4+/t13-,14-,16-,18+,21-/m0/s1 |
InChI Key | YKGTZNNSXSCMGI-SRIFQNLLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C21H24N2O5 |
Molecular Weight | 384.40 g/mol |
Exact Mass | 384.16852187 g/mol |
Topological Polar Surface Area (TPSA) | 77.10 Ų |
XlogP | 1.30 |
There are no found synonyms. |
![2D Structure of (1R,2S,4S,7E,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2',6-dione 2D Structure of (1R,2S,4S,7E,8R,9S)-7-ethylidene-1',6'-dimethoxyspiro[11-oxa-5-azatricyclo[6.3.1.04,9]dodecane-2,3'-indole]-2',6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6c392f50-8518-11ee-bac5-7f63f8409e1a.jpg)
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 |
---|---|---|---|---|
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 98.61% | 93.40% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.55% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.02% | 97.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.96% | 94.45% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.83% | 86.33% |
CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.57% | 90.00% |
CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.81% | 93.99% |
CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 84.90% | 95.53% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.26% | 94.00% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.93% | 91.03% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.86% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.70% | 97.14% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.19% | 91.07% |
CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.67% | 85.11% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.39% | 90.71% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.24% | 92.94% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.15% | 100.00% |
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 | 101467878 |
LOTUS | LTS0102417 |
wikiData | Q105349673 |