(3R,3'S,4'S,4'aS,5'aR)-4'-ethenyl-3'-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione
Internal ID | 2d14e8e2-dc57-4c86-bf5f-0c9ff5d03790 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
IUPAC Name | (3R,3'S,4'S,4'aS,5'aR)-4'-ethenyl-3'-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[1H-indole-3,6'-4,4a,5,5a,7,8-hexahydro-3H-pyrano[3,4-f]indolizine]-2,10'-dione |
SMILES (Canonical) | C=CC1C2CC3C4(CCN3C(=O)C2=COC1OC5C(C(C(C(O5)CO)O)O)O)C6=CC=CC=C6NC4=O |
SMILES (Isomeric) | C=C[C@H]1[C@@H]2C[C@@H]3[C@@]4(CCN3C(=O)C2=CO[C@H]1O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)CO)O)O)O)C6=CC=CC=C6NC4=O |
InChI | InChI=1S/C26H30N2O9/c1-2-12-13-9-18-26(15-5-3-4-6-16(15)27-25(26)34)7-8-28(18)22(33)14(13)11-35-23(12)37-24-21(32)20(31)19(30)17(10-29)36-24/h2-6,11-13,17-21,23-24,29-32H,1,7-10H2,(H,27,34)/t12-,13-,17-,18+,19+,20+,21-,23-,24-,26+/m0/s1 |
InChI Key | UXDQUMNIWFOBFX-JCWKCVTPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C26H30N2O9 |
Molecular Weight | 514.50 g/mol |
Exact Mass | 514.19513054 g/mol |
Topological Polar Surface Area (TPSA) | 158.00 Ų |
XlogP | -0.70 |
There are no found synonyms. |
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 | 97.11% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.03% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.71% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.47% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.03% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.73% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.83% | 86.33% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.04% | 94.62% |
CHEMBL220 | P22303 | Acetylcholinesterase | 89.88% | 94.45% |
CHEMBL4208 | P20618 | Proteasome component C5 | 88.25% | 90.00% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.71% | 96.61% |
CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.65% | 95.83% |
CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.96% | 92.97% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.01% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.73% | 94.75% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.39% | 94.23% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.14% | 94.45% |
CHEMBL228 | P31645 | Serotonin transporter | 81.72% | 95.51% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.63% | 86.92% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 80.99% | 96.21% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.57% | 85.14% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.54% | 99.23% |
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.
Alangium javanicum |
PubChem | 162893352 |
LOTUS | LTS0163861 |
wikiData | Q105280734 |