9-[[(2S,4S)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one
| Internal ID | a03cc6a2-a2e1-4867-9321-cebd57b08a09 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[[(2S,4S)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one |
| SMILES (Canonical) | CC1(C(O1)COC2=C3C(=CC4=C2OC5(C=C4)OC(C(O5)(C)C)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C=CO3)C |
| SMILES (Isomeric) | CC1([C@@H](O[C@]2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC5C(O5)(C)C)COC6=C7C(=CC8=C6OC=C8)C=CC(=O)O7)C |
| InChI | InChI=1S/C32H28O10/c1-30(2)21(39-30)15-37-29-25-20(9-12-35-25)14-18-7-10-32(41-27(18)29)40-22(31(3,4)42-32)16-36-28-24-19(8-11-34-24)13-17-5-6-23(33)38-26(17)28/h5-14,21-22H,15-16H2,1-4H3/t21?,22-,32+/m0/s1 |
| InChI Key | DGFLEVFPESLTBR-HJMAHHELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H28O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 111.00 Ų |
| XlogP | 5.20 |
| There are no found synonyms. |
![2D Structure of 9-[[(2S,4S)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/a80d68d0-8603-11ee-9f9d-433fb5d34c6d.jpg "2D Structure of 9-[[(2S,4S)-9'-[(3,3-dimethyloxiran-2-yl)methoxy]-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl]methoxy]furo[3,2-g]chromen-7-one")
| 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 | 97.33% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.97% | 94.00% |
| CHEMBL240 | Q12809 | HERG | 94.67% | 89.76% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 94.05% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.96% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.69% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.54% | 98.95% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 88.72% | 94.03% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.16% | 83.82% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.06% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.00% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.39% | 94.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.34% | 90.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 85.96% | 85.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.10% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.68% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.39% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.09% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.44% | 96.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.69% | 89.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.27% | 86.33% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.13% | 95.83% |
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.
| Ferula moschata |
| PubChem | 483512 |
| LOTUS | LTS0076007 |
| wikiData | Q104978640 |