3-[8-(2-Hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid
| Internal ID | bd0e8b14-a734-4dc4-8457-c171758425dc |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthenes |
| IUPAC Name | 3-[8-(2-hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid |
| SMILES (Canonical) | CC1=C2COC(=O)C2=C(C3=C1OC4(CCC(C(C4C3)(C)CCC(=O)O)C(C)(C)O)C)OC |
| SMILES (Isomeric) | CC1=C2COC(=O)C2=C(C3=C1OC4(CCC(C(C4C3)(C)CCC(=O)O)C(C)(C)O)C)OC |
| InChI | InChI=1S/C25H34O7/c1-13-15-12-31-22(28)19(15)21(30-6)14-11-17-24(4,9-8-18(26)27)16(23(2,3)29)7-10-25(17,5)32-20(13)14/h16-17,29H,7-12H2,1-6H3,(H,26,27) |
| InChI Key | RRCGIBQMOUEGNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O7 |
| Molecular Weight | 446.50 g/mol |
| Exact Mass | 446.23045342 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.40 |
| AKOS040738833 |
![2D Structure of 3-[8-(2-Hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/8f5420d0-83c3-11ee-80f6-d78ccbb0f70a.jpg "2D Structure of 3-[8-(2-Hydroxypropan-2-yl)-11-methoxy-4,5a,9-trimethyl-1-oxo-3,6,7,8,9a,10-hexahydro-[2]benzofuro[5,6-b]chromen-9-yl]propanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.12% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.68% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.68% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.62% | 99.23% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.06% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.36% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.75% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.31% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.67% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.81% | 96.95% |
| CHEMBL5028 | O14672 | ADAM10 | 82.07% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.65% | 96.09% |
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 | 138989884 |
| LOTUS | LTS0009014 |
| wikiData | Q104196866 |