(6aR,9S,9aR)-9-[(2Z,4E,6E,8R)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | e9293703-c121-481c-8a16-5210d7bf1c3d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,9S,9aR)-9-[(2Z,4E,6E,8R)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | CCC(C)C=C(C)C=CC(=CC(=O)C1C2C3=COC(=CC3=CC(=O)C2(OC1=O)C)CC(C)O)O |
| SMILES (Isomeric) | CC[C@@H](C)/C=C(\C)/C=C/C(=C/C(=O)[C@@H]1[C@@H]2C3=COC(=CC3=CC(=O)[C@@]2(OC1=O)C)C[C@H](C)O)/O |
| InChI | InChI=1S/C27H32O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,24-25,28-29H,6,10H2,1-5H3/b8-7+,16-9+,19-13-/t15-,17+,24-,25+,27+/m1/s1 |
| InChI Key | FRERSNXTZNXIGN-GXSZSZTDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O7 |
| Molecular Weight | 468.50 g/mol |
| Exact Mass | 468.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.00 |
| There are no found synonyms. |
![2D Structure of (6aR,9S,9aR)-9-[(2Z,4E,6E,8R)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/93bf9140-85a1-11ee-a6b0-891a78d61e5e.jpg "2D Structure of (6aR,9S,9aR)-9-[(2Z,4E,6E,8R)-3-hydroxy-6,8-dimethyldeca-2,4,6-trienoyl]-3-[(2S)-2-hydroxypropyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.30% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.97% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.80% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.28% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.49% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.49% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.23% | 85.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.85% | 93.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.48% | 85.30% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.09% | 92.97% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
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 | 163053443 |
| LOTUS | LTS0217434 |
| wikiData | Q105000138 |