2-[(1R)-1-[3-benzoyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione
| Internal ID | 0d46b627-943b-4ff1-9bd0-4c6e1d3ee63b |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 2-[(1R)-1-[3-benzoyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)C(CC(C)C)C4=C(C=C(C(=C4O)C(=O)C5=CC=CC=C5)O)OCC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2=O)OC)[C@@H](CC(C)C)C4=C(C=C(C(=C4O)C(=O)C5=CC=CC=C5)O)OC/C=C(\C)/CCC=C(C)C)O |
| InChI | InChI=1S/C44H46O9/c1-23(2)12-11-13-25(5)16-17-53-34-22-32(46)39(40(47)27-14-9-8-10-15-27)44(51)37(34)28(18-24(3)4)36-33(52-7)21-30-38(43(36)50)42(49)35-29(41(30)48)19-26(6)20-31(35)45/h8-10,12,14-16,19-22,24,28,45-46,50-51H,11,13,17-18H2,1-7H3/b25-16+/t28-/m1/s1 |
| InChI Key | RVMDRFGVGIPJRT-RBXKPUFLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H46O9 |
| Molecular Weight | 718.80 g/mol |
| Exact Mass | 718.31418304 g/mol |
| Topological Polar Surface Area (TPSA) | 151.00 Ų |
| XlogP | 11.10 |
| There are no found synonyms. |
![2D Structure of 2-[(1R)-1-[3-benzoyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/35b18520-8720-11ee-a861-4f69b6e0d340.jpg "2D Structure of 2-[(1R)-1-[3-benzoyl-6-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,4-dihydroxyphenyl]-3-methylbutyl]-1,8-dihydroxy-3-methoxy-6-methylanthracene-9,10-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.54% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.89% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.39% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.01% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.75% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.44% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.30% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.06% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.53% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.48% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.41% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.32% | 85.14% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.80% | 97.21% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.04% | 92.08% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.31% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.02% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.58% | 90.20% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.83% | 93.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.79% | 94.08% |
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.
| Cratoxylum sumatranum |
| PubChem | 636862 |
| LOTUS | LTS0080372 |
| wikiData | Q105246113 |