3-(3,4-Dihydroxyphenyl)-7-methyl-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 | 6fb41a4a-55be-423f-9c14-a6b0df6eebed |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-(3,4-dihydroxyphenyl)-7-methyl-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 |
| 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 |
| InChI | InChI=1S/C30H32O15/c1-10-5-14-20-17(41-10)7-13(31)8-18(20)43-27(12-3-4-15(32)16(33)6-12)28(14)45-30-26(39)24(37)22(35)19(44-30)9-40-29-25(38)23(36)21(34)11(2)42-29/h3-8,11,19,21-26,29-30,32-39H,9H2,1-2H3 |
| InChI Key | QJODZNXDGUGMJE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O15 |
| Molecular Weight | 632.60 g/mol |
| Exact Mass | 632.17412031 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | -2.40 |
| There are no found synonyms. |
![2D Structure of 3-(3,4-Dihydroxyphenyl)-7-methyl-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](https://plantaedb.com/storage/docs/compounds/2023/11/55c80cb0-853b-11ee-9075-4f81afdb6bba.jpg "2D Structure of 3-(3,4-Dihydroxyphenyl)-7-methyl-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")
| 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 | 99.57% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.78% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.27% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.84% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.12% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.13% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.58% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.51% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.80% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.78% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.66% | 94.80% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.42% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.04% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.27% | 91.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.37% | 93.65% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.54% | 80.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.07% | 83.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.10% | 93.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.36% | 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 | 137199990 |
| LOTUS | LTS0076467 |
| wikiData | Q105222782 |