(2R,3aR)-6-hydroxy-7-[[(1S,2R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-2-(2-hydroxypropan-2-yl)-3a-methyl-5-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4-one
| Internal ID | 0a63d356-1914-4742-8bd8-5f065e2a50b2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | (2R,3aR)-6-hydroxy-7-[[(1S,2R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-2-(2-hydroxypropan-2-yl)-3a-methyl-5-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4-one |
| SMILES (Canonical) | CCC(C)C(=O)C1=C(C(=C2C(C1=O)(CC(O2)C(C)(C)O)C)CC3C(CCC3(C)O)C(=C)C)O |
| SMILES (Isomeric) | CCC(C)C(=O)C1=C(C(=C2[C@](C1=O)(C[C@@H](O2)C(C)(C)O)C)C[C@H]3C(CC[C@@]3(C)O)C(=C)C)O |
| InChI | InChI=1S/C27H40O6/c1-9-15(4)21(28)20-22(29)17(12-18-16(14(2)3)10-11-27(18,8)32)24-26(7,23(20)30)13-19(33-24)25(5,6)31/h15-16,18-19,29,31-32H,2,9-13H2,1,3-8H3/t15?,16?,18-,19+,26-,27+/m0/s1 |
| InChI Key | KMJCWFAYJOKUHH-DTNLBGHLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O6 |
| Molecular Weight | 460.60 g/mol |
| Exact Mass | 460.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.10 |
| There are no found synonyms. |
![2D Structure of (2R,3aR)-6-hydroxy-7-[[(1S,2R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-2-(2-hydroxypropan-2-yl)-3a-methyl-5-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/671b7340-8453-11ee-8067-5323abb7e7ba.jpg "2D Structure of (2R,3aR)-6-hydroxy-7-[[(1S,2R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-2-(2-hydroxypropan-2-yl)-3a-methyl-5-(2-methylbutanoyl)-2,3-dihydro-1-benzofuran-4-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.78% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.61% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 93.82% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.57% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.73% | 96.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.67% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.83% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.49% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.22% | 96.47% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.38% | 96.61% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.25% | 89.34% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 84.56% | 92.78% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.81% | 80.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.56% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.84% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.77% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.51% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.40% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.55% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.60% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.59% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.58% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.44% | 96.90% |
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.
| Hypericum geminiflorum |
| PubChem | 102595861 |
| LOTUS | LTS0210321 |
| wikiData | Q105142987 |