[(1S,3'S,4aR,7aR)-3-[[(2S)-5-acetyloxy-2,7-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-yl] acetate
| Internal ID | 07c5223b-6a9b-4b8d-8319-35c61a30a663 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans |
| IUPAC Name | [(1S,3'S,4aR,7aR)-3-[[(2S)-5-acetyloxy-2,7-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-yl] acetate |
| SMILES (Canonical) | CC1=CC2=C(CCC(O2)(C)CC3=CC4(CCCC4(C5(O3)CC(C(O5)(C)C)OC(=O)C)C)C)C(=C1)OC(=O)C |
| SMILES (Isomeric) | CC1=CC2=C(CC[C@@](O2)(C)CC3=C[C@]4(CCC[C@]4([C@]5(O3)C[C@@H](C(O5)(C)C)OC(=O)C)C)C)C(=C1)OC(=O)C |
| InChI | InChI=1S/C31H42O7/c1-19-14-24(34-20(2)32)23-10-13-29(7,37-25(23)15-19)17-22-16-28(6)11-9-12-30(28,8)31(36-22)18-26(35-21(3)33)27(4,5)38-31/h14-16,26H,9-13,17-18H2,1-8H3/t26-,28+,29-,30+,31-/m0/s1 |
| InChI Key | VBJMVMOCCFVSFG-XICSTMNISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H42O7 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.29305367 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 6.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3'S,4aR,7aR)-3-[[(2S)-5-acetyloxy-2,7-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/27b23620-8514-11ee-9f82-63130a4b5e7e.jpg "2D Structure of [(1S,3'S,4aR,7aR)-3-[[(2S)-5-acetyloxy-2,7-dimethyl-3,4-dihydrochromen-2-yl]methyl]-2',2',4a,7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,5'-oxolane]-3'-yl] acetate")
| 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 | 98.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.47% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.67% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.95% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.34% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.11% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.41% | 94.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.81% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.67% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.92% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.70% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.13% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.73% | 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.
| There are no matching plants. |
| PubChem | 162903151 |
| LOTUS | LTS0196855 |
| wikiData | Q105283281 |