(10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one
| Internal ID | e1044158-11c2-43f5-912f-2aacc5946e0d |
| Taxonomy | Benzenoids > Anthracenes |
| IUPAC Name | (10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C(=C(C=C3C2C4C5=CC(=C(C(=C5C(=O)C6=C4C=C(C=C6O)C)O)C=CC(C)C)OC)OC)C=CC(C)C)O |
| SMILES (Isomeric) | CC1=CC2=C(C(=O)C3=C(C(=C(C=C3[C@H]2[C@@H]4C5=C(C(=O)C6=C(C(=C(C=C46)OC)/C=C/C(C)C)O)C(=CC(=C5)C)O)OC)/C=C/C(C)C)O)C(=C1)O |
| InChI | InChI=1S/C42H42O8/c1-19(2)9-11-23-31(49-7)17-27-33(25-13-21(5)15-29(43)35(25)41(47)37(27)39(23)45)34-26-14-22(6)16-30(44)36(26)42(48)38-28(34)18-32(50-8)24(40(38)46)12-10-20(3)4/h9-20,33-34,43-46H,1-8H3/b11-9+,12-10+/t33-,34+ |
| InChI Key | POFNOQGDXLTAQC-YVELJKONSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H42O8 |
| Molecular Weight | 674.80 g/mol |
| Exact Mass | 674.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 10.00 |
| There are no found synonyms. |
![2D Structure of (10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-enyl]-10H-anthracen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/ac883cb0-8658-11ee-aa97-d95ddebdb10f.jpg "2D Structure of (10S)-10-[(9R)-4,5-dihydroxy-2-methoxy-7-methyl-3-[(E)-3-methylbut-1-enyl]-10-oxo-9H-anthracen-9-yl]-1,8-dihydroxy-3-methoxy-6-methyl-2-[(E)-3-methylbut-1-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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.21% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.75% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.26% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.10% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.91% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 85.69% | 83.65% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.67% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.47% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.26% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.24% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.04% | 96.09% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.78% | 96.86% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.29% | 93.03% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.10% | 93.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.07% | 94.00% |
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 laurentii |
| Vismia baccifera |
| PubChem | 163079573 |
| LOTUS | LTS0168954 |
| wikiData | Q105212376 |