(3R)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]octanoic acid
| Internal ID | 42d90191-23b7-491f-97be-c5f6a3f22292 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | (3R)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]octanoic acid |
| SMILES (Canonical) | CCCCCC(CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)C(C(O3)C)C)C=CC(O2)(C)C |
| SMILES (Isomeric) | CCCCC[C@H](CC(=O)O)C1=C2C(=C3C(=C1O)C(=O)[C@H]([C@H](O3)C)C)C=CC(O2)(C)C |
| InChI | InChI=1S/C24H32O6/c1-6-7-8-9-15(12-17(25)26)18-21(28)19-20(27)13(2)14(3)29-22(19)16-10-11-24(4,5)30-23(16)18/h10-11,13-15,28H,6-9,12H2,1-5H3,(H,25,26)/t13-,14+,15+/m0/s1 |
| InChI Key | AOXPJDCNCHHXBI-RRFJBIMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O6 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3R)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]octanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/58c6dd50-8468-11ee-b77a-e948d1944e0d.jpg "2D Structure of (3R)-3-[(2R,3S)-5-hydroxy-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]octanoic acid")
| 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 | 98.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.44% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.41% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.16% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.24% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.12% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.58% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.93% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.49% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.02% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.34% | 95.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.13% | 100.00% |
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.
| Calophyllum polyanthum |
| PubChem | 162889243 |
| LOTUS | LTS0060695 |
| wikiData | Q104916032 |