Lithosperman B
| Internal ID | d15f386c-2082-4b12-ab90-02935c9c3a10 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,5-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid |
| SMILES (Canonical) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=CC(=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1CC(C(=O)O)OC(=O)/C=C/C2=C3C(C(OC3=C(C=C2)O)C4=CC(=CC(=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O |
| InChI | InChI=1S/C36H30O16/c37-20-13-19(14-21(38)15-20)32-31(36(49)51-28(35(47)48)12-17-2-6-23(40)26(43)10-17)30-18(3-7-24(41)33(30)52-32)4-8-29(44)50-27(34(45)46)11-16-1-5-22(39)25(42)9-16/h1-10,13-15,27-28,31-32,37-43H,11-12H2,(H,45,46)(H,47,48)/b8-4+ |
| InChI Key | MLLNSAKYYJBTKG-XBXARRHUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H30O16 |
| Molecular Weight | 718.60 g/mol |
| Exact Mass | 718.15338487 g/mol |
| Topological Polar Surface Area (TPSA) | 278.00 Ų |
| XlogP | 4.00 |
| 2-[(E)-3-[3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,5-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.50% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.21% | 97.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.64% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.54% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.47% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 93.66% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.20% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.69% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.60% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.11% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.80% | 94.62% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.50% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.92% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.59% | 89.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.28% | 90.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.28% | 95.17% |
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.
| Lithospermum erythrorhizon |
| PubChem | 6918757 |
| LOTUS | LTS0212542 |
| wikiData | Q105166813 |