3-[(2R,3S)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-6-yl]hexanoic acid
Internal ID | 23ba961e-f9da-45be-a6d7-f5c3abcaa355 |
Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes |
IUPAC Name | 3-[(2R,3S)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-h]chromen-6-yl]hexanoic acid |
SMILES (Canonical) | CCCC(CC(=O)O)C1=C2C(=C3C(=C1)C(=O)C(C(O3)C)C)C=CC(O2)(C)C |
SMILES (Isomeric) | CCCC(CC(=O)O)C1=C2C(=C3C(=C1)C(=O)[C@H]([C@H](O3)C)C)C=CC(O2)(C)C |
InChI | InChI=1S/C22H28O5/c1-6-7-14(10-18(23)24)16-11-17-19(25)12(2)13(3)26-20(17)15-8-9-22(4,5)27-21(15)16/h8-9,11-14H,6-7,10H2,1-5H3,(H,23,24)/t12-,13+,14?/m0/s1 |
InChI Key | HUYNZCJJAYYHTH-WLDKUNSKSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H28O5 |
Molecular Weight | 372.50 g/mol |
Exact Mass | 372.19367399 g/mol |
Topological Polar Surface Area (TPSA) | 72.80 Ų |
XlogP | 4.50 |
There are no found synonyms. |
![2D Structure of 3-[(2R,3S)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-6-yl]hexanoic acid 2D Structure of 3-[(2R,3S)-2,3,8,8-tetramethyl-4-oxo-2,3-dihydropyrano[2,3-f]chromen-6-yl]hexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3-2r3s-2388-tetramethyl-4-oxo-23-dihydropyrano23-fchromen-6-ylhexanoic-acid.jpg)
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 |
---|---|---|---|---|
CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.77% | 99.17% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.72% | 85.14% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.24% | 90.71% |
CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.88% | 95.00% |
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 membranaceum |
Calophyllum recedens |
PubChem | 16077644 |
LOTUS | LTS0096930 |
wikiData | Q105110545 |