(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
| Internal ID | 01b74047-66d2-42c2-912f-1e8640b2e03d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione |
| SMILES (Canonical) | CC(C)C(=O)C1(C(=O)C2=C(C(C1=O)(C)CC=C(C)C)OC(C2)C(C)(CCC=C(C)C)O)CC=C(C)C |
| SMILES (Isomeric) | CC(C)C(=O)[C@@]1(C(=O)C2=C([C@](C1=O)(C)CC=C(C)C)O[C@@H](C2)[C@](C)(CCC=C(C)C)O)CC=C(C)C |
| InChI | InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1 |
| InChI Key | VYYRFVUZZLMBPA-QOTGBRPGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/62ca8d00-8619-11ee-bfbd-2d4741300568.jpg "2D Structure of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.90% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.94% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.49% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.33% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.11% | 90.08% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.44% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.10% | 99.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.79% | 90.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.16% | 89.34% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.98% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.03% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.09% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.91% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.82% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.50% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.03% | 89.50% |
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 sikokumontanum |
| PubChem | 162888764 |
| LOTUS | LTS0203628 |
| wikiData | Q105299563 |