Rugosin B
| Internal ID | 852b0e50-e762-47ee-be29-b36dd7ffc150 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-[[(7R,10S,11R,12R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-12-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,19,21-pentaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1C2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OCC4C(C(C(C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@@H]2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-57,63H,5,7,9H2,(H,58,59)/t12-,15-,24-,36-,37-,42?/m1/s1 |
| InChI Key | NDYYYPQYFPZVNE-PZNKHSRWSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C42H34O26 |
| Molecular Weight | 954.70 g/mol |
| Exact Mass | 954.13383119 g/mol |
| Topological Polar Surface Area (TPSA) | 455.00 Ų |
| XlogP | 0.20 |
| 2-[hexahydroxy-dioxo-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxy-3,4,5-trihydroxy-benzoic acid |
| 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 |
|---|---|---|---|---|
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.17% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.39% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.97% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.80% | 99.23% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.58% | 83.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 91.33% | 94.42% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.82% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.35% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.91% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.61% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 86.93% | 96.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.70% | 93.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.52% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.27% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.16% | 97.21% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.94% | 89.63% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.67% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.47% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.35% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.63% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.28% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.00% | 93.04% |
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.
| Rosa rugosa |