methyl (2R)-2-[(1R,2R)-2-[(1S,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate
| Internal ID | 2d0fc25a-31a2-49ce-a842-8cdaf12ccb2e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | methyl (2R)-2-[(1R,2R)-2-[(1S,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate |
| SMILES (Canonical) | CC1(C(C(C=CC1=O)(C)C2CCC3(C(OC(=O)CC3(C2=C)O)C4=COC=C4)C)C(C(=O)OC)O)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](C(=C)[C@]1(CC(=O)O[C@H]2C3=COC=C3)O)[C@]4(C=CC(=O)C([C@@H]4[C@H](C(=O)OC)O)(C)C)C |
| InChI | InChI=1S/C27H34O8/c1-15-17(25(4)10-8-18(28)24(2,3)21(25)20(30)23(31)33-6)7-11-26(5)22(16-9-12-34-14-16)35-19(29)13-27(15,26)32/h8-10,12,14,17,20-22,30,32H,1,7,11,13H2,2-6H3/t17-,20+,21-,22-,25+,26-,27-/m0/s1 |
| InChI Key | HNSYHVJTEKHNNS-UQWCLMRHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O8 |
| Molecular Weight | 486.60 g/mol |
| Exact Mass | 486.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(1R,2R)-2-[(1S,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate](https://plantaedb.com/storage/docs/compounds/2023/11/0d0c5700-8828-11ee-a12f-6da8b054a445.jpg "2D Structure of methyl (2R)-2-[(1R,2R)-2-[(1S,4aS,6R,8aS)-1-(furan-3-yl)-4a-hydroxy-8a-methyl-5-methylidene-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,6,6-trimethyl-5-oxocyclohex-3-en-1-yl]-2-hydroxyacetate")
| 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% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.76% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.56% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.07% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.22% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.60% | 92.88% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.45% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.19% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.77% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.54% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.96% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.72% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.52% | 95.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.45% | 94.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.13% | 93.04% |
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.
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| There are no matching plants. |
| PubChem | 162945863 |
| LOTUS | LTS0061416 |
| wikiData | Q105031051 |