7-Methyl-3-(3,4,5-trihydroxyphenyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one
Internal ID | de992f4e-b37a-4f05-9331-70a72cee3e2d |
Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
IUPAC Name | 7-methyl-3-(3,4,5-trihydroxyphenyl)-4-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,9-pentaen-11-one |
SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C5C4=C3C=C(O5)C)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O |
SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=O)C=C5C4=C3C=C(O5)C)C6=CC(=C(C(=C6)O)O)O)O)O)O)O)O)O |
InChI | InChI=1S/C30H32O16/c1-9-3-13-19-16(42-9)6-12(31)7-17(19)44-27(11-4-14(32)21(35)15(33)5-11)28(13)46-30-26(40)24(38)22(36)18(45-30)8-41-29-25(39)23(37)20(34)10(2)43-29/h3-7,10,18,20,22-26,29-30,32-40H,8H2,1-2H3 |
InChI Key | BLQGGUCBKRCYIY-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H32O16 |
Molecular Weight | 648.60 g/mol |
Exact Mass | 648.16903493 g/mol |
Topological Polar Surface Area (TPSA) | 255.00 Ų |
XlogP | -2.80 |
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 | 99.74% | 91.11% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.97% | 94.00% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.35% | 89.00% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 96.39% | 97.36% |
CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
CHEMBL3401 | O75469 | Pregnane X receptor | 95.84% | 94.73% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.09% | 85.14% |
CHEMBL1951 | P21397 | Monoamine oxidase A | 92.38% | 91.49% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.36% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.10% | 99.15% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.19% | 99.17% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.88% | 94.80% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.61% | 99.23% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.79% | 96.09% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 83.12% | 81.11% |
CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.06% | 91.71% |
CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.97% | 95.64% |
CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.44% | 83.57% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.49% | 83.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.51% | 97.09% |
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.
Ribes nigrum |
PubChem | 137199991 |
LOTUS | LTS0175586 |
wikiData | Q104938096 |