(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid
| Internal ID | b6b2d967-74de-4766-bf15-f1ebaa9cc32e |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid |
| SMILES (Canonical) | CC(CC(=O)O)(CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O |
| SMILES (Isomeric) | C[C@](CC(=O)O)(CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C=C(C(=O)OC3=C2)OC4=CC5=C(C=C4)C=CC(=O)O5)OC)O)O)O)O |
| InChI | InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)/t22-,26-,27+,28-,30-,31+/m1/s1 |
| InChI Key | ZTLZGWDERZVHNS-FGBXFWEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H30O16 |
| Molecular Weight | 658.60 g/mol |
| Exact Mass | 658.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8a68ad30-85e3-11ee-a8b8-919c576a6a9d.jpg "2D Structure of (3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic 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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.72% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.09% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.71% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.86% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.73% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.63% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.18% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.64% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.15% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.00% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.07% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.56% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
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.
| Daphne mezereum |
| Edgeworthia chrysantha |
| Ruta corsica |
| Wikstroemia canescens |
| PubChem | 163020588 |
| LOTUS | LTS0215599 |
| wikiData | Q105383015 |