[(2S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydro-1-benzofuran-7-yl]-(3-hydroxyphenyl)methanone
| Internal ID | 56742d3d-261b-4e06-bf11-b6d0de1377ec |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | [(2S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydro-1-benzofuran-7-yl]-(3-hydroxyphenyl)methanone |
| SMILES (Canonical) | CC(=C)CCC(CC1=C(C2=C(C(=C1O)C(=O)C3=CC(=CC=C3)O)OC(C2)C(C)(C)O)OC)C(=C)C |
| SMILES (Isomeric) | CC(=C)CC[C@H](CC1=C(C2=C(C(=C1O)C(=O)C3=CC(=CC=C3)O)O[C@@H](C2)C(C)(C)O)OC)C(=C)C |
| InChI | InChI=1S/C29H36O6/c1-16(2)11-12-18(17(3)4)14-21-26(32)24(25(31)19-9-8-10-20(30)13-19)28-22(27(21)34-7)15-23(35-28)29(5,6)33/h8-10,13,18,23,30,32-33H,1,3,11-12,14-15H2,2,4-7H3/t18-,23+/m1/s1 |
| InChI Key | KHCZTQXZRBKGKK-JPYJTQIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O6 |
| Molecular Weight | 480.60 g/mol |
| Exact Mass | 480.25118886 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of [(2S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydro-1-benzofuran-7-yl]-(3-hydroxyphenyl)methanone](https://plantaedb.com/storage/docs/compounds/2023/11/81b4e1d0-87c3-11ee-9f2f-e37ec11c2964.jpg "2D Structure of [(2S)-6-hydroxy-2-(2-hydroxypropan-2-yl)-4-methoxy-5-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydro-1-benzofuran-7-yl]-(3-hydroxyphenyl)methanone")
| 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 | 98.52% | 91.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 96.27% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.40% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.26% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.47% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.24% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.22% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.14% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.05% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.64% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.90% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.78% | 94.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.20% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.83% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.87% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.80% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.72% | 93.31% |
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.
| Tovomita brevistaminea |
| PubChem | 162990443 |
| LOTUS | LTS0164928 |
| wikiData | Q105141095 |