3-(3-Carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxycarbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid
| Internal ID | 8460c6cb-3678-449b-b400-63277d098fcc |
| Taxonomy | Lignans, neolignans and related compounds > Aryltetralin lignans |
| IUPAC Name | 3-(3-carboxy-5,6-dihydroxycyclohex-3-en-1-yl)oxycarbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carboxylic acid |
| SMILES (Canonical) | C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C2=CC3=CC(=C(C=C3C(C2C(=O)O)C4=CC(=C(C=C4)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(C=C1C(=O)O)O)O)OC(=O)C2=CC3=CC(=C(C=C3C(C2C(=O)O)C4=CC(=C(C=C4)O)O)O)O |
| InChI | InChI=1S/C25H22O12/c26-14-2-1-9(4-15(14)27)20-12-8-17(29)16(28)5-10(12)3-13(21(20)24(34)35)25(36)37-19-7-11(23(32)33)6-18(30)22(19)31/h1-6,8,18-22,26-31H,7H2,(H,32,33)(H,34,35) |
| InChI Key | LZDRVVOIQKWKHP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H22O12 |
| Molecular Weight | 514.40 g/mol |
| Exact Mass | 514.11112613 g/mol |
| Topological Polar Surface Area (TPSA) | 222.00 Ų |
| XlogP | 0.60 |
| 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 | 99.64% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.46% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 93.62% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.19% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.20% | 97.09% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.54% | 97.53% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.49% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.67% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.60% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.19% | 91.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.16% | 83.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.28% | 94.23% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.17% | 94.97% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.24% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.11% | 98.75% |
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.
| Pellia epiphylla |
| PubChem | 163002273 |
| LOTUS | LTS0075584 |
| wikiData | Q105159801 |