[(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-4-oxo-2-phenyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate
| Internal ID | 303905be-f75b-4315-b31f-c4ad3c854ac6 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-4-oxo-2-phenyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)OC(=O)C)OC(=O)C)O)C5=CC=CC=C5)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC(=O)C)O)C5=CC=CC=C5)O)O)O)O |
| InChI | InChI=1S/C31H34O15/c1-12-21(35)23(37)24(38)30(40-12)44-17-10-18(34)20-19(11-17)45-27(16-8-6-5-7-9-16)28(22(20)36)46-31-25(39)29(43-15(4)33)26(13(2)41-31)42-14(3)32/h5-13,21,23-26,29-31,34-35,37-39H,1-4H3/t12-,13-,21-,23+,24+,25+,26-,29-,30-,31-/m0/s1 |
| InChI Key | ATMHOTGESWSXGU-CSDAKWAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H34O15 |
| Molecular Weight | 646.60 g/mol |
| Exact Mass | 646.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 217.00 Ų |
| XlogP | 1.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-4-oxo-2-phenyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b07d3c40-876f-11ee-9e9d-f157e42925f3.jpg "2D Structure of [(2S,3S,4S,5R,6S)-4-acetyloxy-5-hydroxy-6-[5-hydroxy-4-oxo-2-phenyl-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate")
| 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 | 99.40% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.30% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.26% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.94% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.61% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.28% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.81% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.02% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.65% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.93% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.01% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.80% | 96.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.42% | 95.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.02% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.28% | 81.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.66% | 94.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.31% | 83.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.49% | 97.36% |
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.
| Dryopteris crassirhizoma |
| PubChem | 162969198 |
| LOTUS | LTS0209513 |
| wikiData | Q104918540 |