(10R)-10-[(9R)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
| Internal ID | 74153228-eef1-422c-9829-adb600793d5a |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (10R)-10-[(9R)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OCC=C(C)C)O)CC=C(C)CCC=C(C)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3[C@@H]2[C@@H]4C5=C(C(=CC(=C5)C)O)C(=O)C6=C4C=C(C=C6O)OCC=C(C)C)O)C/C=C(\C)/CCC=C(C)C)O |
| InChI | InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)11-12-28-33(46)21-32-38(30-16-26(7)18-35(48)40(30)45(52)42(32)43(28)50)37-29-15-25(6)17-34(47)39(29)44(51)41-31(37)19-27(20-36(41)49)53-14-13-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-11+/t37-,38-/m1/s1 |
| InChI Key | INQUOLZYEPOOMQ-PDLYICPUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C45H46O8 |
| Molecular Weight | 714.80 g/mol |
| Exact Mass | 714.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 11.40 |
| There are no found synonyms. |
![2D Structure of (10R)-10-[(9R)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/68ca12b0-86e1-11ee-983c-ef419db1ad01.jpg "2D Structure of (10R)-10-[(9R)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-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 | 98.17% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 96.57% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.49% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.49% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.02% | 95.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.96% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.71% | 89.34% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.93% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.67% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.16% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.09% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.70% | 91.49% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.01% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.31% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.31% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.48% | 92.08% |
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.
| Psorospermum glaberrimum |
| PubChem | 163191037 |
| LOTUS | LTS0091056 |
| wikiData | Q105116345 |