(2S,3R,4S,5R,6R)-2-[[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 44c13353-8d51-4a6c-bb3c-4018b6f98724 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (2S,3R,4S,5R,6R)-2-[[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H40O14/c49-19-35-42(55)43(56)44(57)48(62-35)58-28-17-31-38-34(18-28)61-46(21-3-9-24(51)10-4-21)40(38)29-13-26(53)15-32-36(29)39(45(59-32)20-1-7-23(50)8-2-20)30-14-27(54)16-33-37(30)41(31)47(60-33)22-5-11-25(52)12-6-22/h1-18,35,39-57H,19H2/t35-,39+,40-,41-,42+,43+,44-,45-,46+,47+,48-/m1/s1 |
| InChI Key | VIVONGHCNYVJQJ-UWNYZEOBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H40O14 |
| Molecular Weight | 840.80 g/mol |
| Exact Mass | 840.24180595 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5R,6R)-2-[[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/7519af50-86a9-11ee-aaea-0737fd9b1537.jpg "2D Structure of (2S,3R,4S,5R,6R)-2-[[(2R,3R,10R,11R,18S,19S)-15,23-dihydroxy-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.64% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.80% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.51% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.12% | 95.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.27% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.56% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.27% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.50% | 86.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.52% | 85.00% |
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.
| Rubroshorea hemsleyana |
| PubChem | 163001996 |
| LOTUS | LTS0040706 |
| wikiData | Q105287047 |