(10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)-10H-anthracen-9-one
| Internal ID | f652c99b-33a8-4d26-b897-763e16c4633c |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)-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)CCC=C(C)C)O)CC=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)OC/C=C(\C)/CCC=C(C)C)O)CC=C(C)C)O |
| InChI | InChI=1S/C45H46O8/c1-22(2)9-8-10-24(5)13-14-53-27-19-31-37(29-15-25(6)17-34(47)39(29)44(51)41(31)36(49)20-27)38-30-16-26(7)18-35(48)40(30)45(52)42-32(38)21-33(46)28(43(42)50)12-11-23(3)4/h9,11,13,15-21,37-38,46-50H,8,10,12,14H2,1-7H3/b24-13+/t37-,38+/m0/s1 |
| InChI Key | SVLOXMIFAJKKQJ-GNHNPLICSA-N |
| Popularity | 1 reference 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-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/e6e6a730-857f-11ee-afb3-a39d83d70709.jpg "2D Structure of (10R)-10-[(9S)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4,5-dihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-2-(3-methylbut-2-enyl)-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 | 98.19% | 91.11% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 96.82% | 92.68% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.62% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.79% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.05% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.03% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.16% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.08% | 89.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.23% | 95.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.97% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.75% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.24% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.21% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.36% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.10% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.04% | 94.75% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.67% | 92.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
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 adamauense |
| PubChem | 163189455 |
| LOTUS | LTS0085038 |
| wikiData | Q105262166 |