5-hydroxy-3-(1-hydroxy-4-oxopentyl)-2,2-dimethyl-7-pentyl-3H-chromen-4-one
| Internal ID | f1ace943-eaef-4faf-989b-5c50c89f8be9 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans |
| IUPAC Name | 5-hydroxy-3-(1-hydroxy-4-oxopentyl)-2,2-dimethyl-7-pentyl-3H-chromen-4-one |
| SMILES (Canonical) | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)C(CCC(=O)C)O)(C)C)O |
| SMILES (Isomeric) | CCCCCC1=CC(=C2C(=C1)OC(C(C2=O)C(CCC(=O)C)O)(C)C)O |
| InChI | InChI=1S/C21H30O5/c1-5-6-7-8-14-11-16(24)18-17(12-14)26-21(3,4)19(20(18)25)15(23)10-9-13(2)22/h11-12,15,19,23-24H,5-10H2,1-4H3 |
| InChI Key | IQBWPVDJDAJSKO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
| 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 | 99.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.28% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.79% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.56% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 95.67% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.30% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.61% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.23% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.14% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.67% | 89.63% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.32% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.77% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.60% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.64% | 91.19% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.63% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.32% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.11% | 92.08% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.84% | 95.89% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.61% | 96.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.94% | 92.88% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.81% | 96.37% |
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.
| Cannabis sativa |
| Catalpa ovata |
| Newbouldia laevis |
| Radermachera sinica |
| PubChem | 162874467 |
| LOTUS | LTS0080396 |
| wikiData | Q105329855 |