[(3S,3aR,4S,5aS,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate
| Internal ID | 25e6a540-c673-468f-bd7a-6ee02c0399e2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(3S,3aR,4S,5aS,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate |
| SMILES (Canonical) | CC1C2C(CC3(COC(=O)C(=C)C3C2OC1=O)C=C)OC(=O)C(=C)CO |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H](C[C@]3(COC(=O)C(=C)[C@@H]3[C@H]2OC1=O)C=C)OC(=O)C(=C)CO |
| InChI | InChI=1S/C19H22O7/c1-5-19-6-12(25-16(21)9(2)7-20)13-10(3)18(23)26-15(13)14(19)11(4)17(22)24-8-19/h5,10,12-15,20H,1-2,4,6-8H2,3H3/t10-,12-,13+,14+,15-,19-/m0/s1 |
| InChI Key | YWLGRTPMZJKCHR-YOEBOKJLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O7 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.13655304 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,4S,5aS,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/04904890-8665-11ee-b4ca-e95a0197f89b.jpg "2D Structure of [(3S,3aR,4S,5aS,9aR,9bR)-5a-ethenyl-3-methyl-9-methylidene-2,8-dioxo-3a,4,5,6,9a,9b-hexahydro-3H-furo[2,3-f]isochromen-4-yl] 2-(hydroxymethyl)prop-2-enoate")
| 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 | 98.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.14% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.48% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.58% | 91.19% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.06% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.31% | 99.17% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.21% | 94.80% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.31% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.28% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.13% | 91.07% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 83.36% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.59% | 100.00% |
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.
| Gymnanthemum amygdalinum |
| PubChem | 163023936 |
| LOTUS | LTS0071152 |
| wikiData | Q105366893 |