(3R,4aS,5R,6S)-5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one
Internal ID | 0c59ae13-8343-4651-9512-1b8750cd4872 |
Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
IUPAC Name | (3R,4aS,5R,6S)-5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one |
SMILES (Canonical) | CC1=C(C(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O)C4CC5C(C(OC=C5C(=O)O4)OC6C(C(C(C(O6)CO)O)O)O)C=C |
SMILES (Isomeric) | CC1=C(C(=O)C2=C(C=C(C=C2O1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H]4C[C@H]5[C@H]([C@@H](OC=C5C(=O)O4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=C |
InChI | InChI=1S/C32H38O18/c1-3-12-13-6-17(47-29(43)14(13)9-44-30(12)50-32-28(42)26(40)23(37)19(8-34)49-32)20-10(2)45-16-5-11(4-15(35)21(16)24(20)38)46-31-27(41)25(39)22(36)18(7-33)48-31/h3-5,9,12-13,17-19,22-23,25-28,30-37,39-42H,1,6-8H2,2H3/t12-,13+,17-,18-,19-,22-,23-,25+,26+,27-,28-,30+,31-,32+/m1/s1 |
InChI Key | NYMFQRBZPARUTN-JQPHCJPBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H38O18 |
Molecular Weight | 710.60 g/mol |
Exact Mass | 710.20581436 g/mol |
Topological Polar Surface Area (TPSA) | 281.00 Ų |
XlogP | -1.40 |
There are no found synonyms. |
![2D Structure of (3R,4aS,5R,6S)-5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one 2D Structure of (3R,4aS,5R,6S)-5-ethenyl-3-[5-hydroxy-2-methyl-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/371ffec0-8564-11ee-b2ae-2983056e9ad5.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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.89% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.74% | 89.00% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 96.29% | 91.49% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 95.16% | 86.92% |
CHEMBL3401 | O75469 | Pregnane X receptor | 92.98% | 94.73% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.13% | 97.36% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.86% | 96.21% |
CHEMBL2581 | P07339 | Cathepsin D | 90.90% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.05% | 94.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.73% | 96.09% |
CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.59% | 96.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
CHEMBL4208 | P20618 | Proteasome component C5 | 82.74% | 90.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.90% | 99.17% |
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.
Neonauclea sessilifolia |
PubChem | 21577863 |
LOTUS | LTS0062933 |
wikiData | Q105187568 |