3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
| Internal ID | 73c75608-42e2-4de5-996a-591c612fa6c1 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
| IUPAC Name | 3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid |
| SMILES (Canonical) | CCCC(CC(=O)O)C1=C2C(=C(C3=C1OC(C(C3=O)C)C)O)C=CC(O2)(C)C |
| SMILES (Isomeric) | CCCC(CC(=O)O)C1=C2C(=C(C3=C1O[C@H]([C@H](C3=O)C)C)O)C=CC(O2)(C)C |
| InChI | InChI=1S/C22H28O6/c1-6-7-13(10-15(23)24)16-20-14(8-9-22(4,5)28-20)19(26)17-18(25)11(2)12(3)27-21(16)17/h8-9,11-13,26H,6-7,10H2,1-5H3,(H,23,24)/t11-,12+,13?/m1/s1 |
| InChI Key | JZWLSXINEVHWEP-OJRHAOMCSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C22H28O6 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.70 |
| Apetalic acid |
| 3-((2S,3R)-5-Hydroxy-2,3,8,8-tetramethyl-4-oxo-3,4-dihydro-2H, 8H-benzo[1,2-b:5,4-b]dipyran-10-yl)-hexanoic acid |
![2D Structure of 3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-7r8s-5-hydroxy-2278-tetramethyl-6-oxo-78-dihydropyrano32-gchromen-10-ylhexanoic-acid.jpg "2D Structure of 3-[(7R,8S)-5-hydroxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic 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 | 97.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.77% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.75% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.66% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.04% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.35% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.74% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.72% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.00% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.76% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.52% | 90.93% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.59% | 95.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.99% | 93.56% |
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 apetalum |
| Calophyllum blancoi |
| Calophyllum calaba |
| Calophyllum caledonicum |
| Calophyllum macrocarpum |
| Calophyllum membranaceum |
| Calophyllum pinetorum |
| PubChem | 3012916 |
| LOTUS | LTS0180038 |
| wikiData | Q104395324 |