1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]-
| Internal ID | 67e68149-582e-4fe7-9467-bc7e20e53664 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | [(2S)-3-hydroxy-1-[(3S)-8-hydroxy-6-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-7-yl]-3-methylbutan-2-yl] acetate |
| SMILES (Canonical) | CC1CC2=CC(=C(C(=C2C(=O)O1)O)CC(C(C)(C)O)OC(=O)C)OC |
| SMILES (Isomeric) | C[C@H]1CC2=CC(=C(C(=C2C(=O)O1)O)C[C@@H](C(C)(C)O)OC(=O)C)OC |
| InChI | InChI=1S/C18H24O7/c1-9-6-11-7-13(23-5)12(16(20)15(11)17(21)24-9)8-14(18(3,4)22)25-10(2)19/h7,9,14,20,22H,6,8H2,1-5H3/t9-,14-/m0/s1 |
| InChI Key | ZSKZYWHCOISHNI-XPTSAGLGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O7 |
| Molecular Weight | 352.40 g/mol |
| Exact Mass | 352.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.60 |
| 177795-33-4 |
| 1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]- |
![2D Structure of 1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]-](https://plantaedb.com/storage/docs/compounds/2023/11/ca263d80-85d0-11ee-aec6-e3aec3738ce5.jpg "2D Structure of 1H-2-Benzopyran-1-one, 7-[2-(acetyloxy)-3-hydroxy-3-methylbutyl]-3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, [S-(R*,R*)]-")
| 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 | 99.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.52% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.17% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.84% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 94.54% | 97.21% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.15% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.27% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.79% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.65% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.00% | 86.33% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 86.69% | 98.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.49% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.21% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.15% | 98.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.05% | 97.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.23% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.12% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.40% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.56% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
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.
| Coriandrum sativum |
| PubChem | 162938979 |
| LOTUS | LTS0049817 |
| wikiData | Q105382576 |