9-[[(2S,4S)-9'-(2,3-dihydroxy-3-methylbutoxy)-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 | 72197698-73d3-481f-be5d-dea73360b5f5 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[[(2S,4S)-9'-(2,3-dihydroxy-3-methylbutoxy)-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(OC2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC(C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C |
| SMILES (Isomeric) | CC1([C@@H](O[C@]2(O1)C=CC3=C(O2)C(=C4C(=C3)C=CO4)OCC(C(C)(C)O)O)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C |
| InChI | InChI=1S/C32H30O11/c1-30(2,35)21(33)15-38-29-25-20(9-12-37-25)14-18-7-10-32(42-27(18)29)41-22(31(3,4)43-32)16-39-28-24-19(8-11-36-24)13-17-5-6-23(34)40-26(17)28/h5-14,21-22,33,35H,15-16H2,1-4H3/t21?,22-,32+/m0/s1 |
| InChI Key | RQSPCDMBNUXDLD-HJMAHHELSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30O11 |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 590.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of 9-[[(2S,4S)-9'-(2,3-dihydroxy-3-methylbutoxy)-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/a8aec400-85f3-11ee-bc47-69f75f828182.jpg "2D Structure of 9-[[(2S,4S)-9'-(2,3-dihydroxy-3-methylbutoxy)-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 | 98.86% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.81% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.18% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.24% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.98% | 92.51% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.53% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.39% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.94% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.55% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.67% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.12% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.58% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 87.66% | 95.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.41% | 96.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.21% | 94.45% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 86.96% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.55% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.19% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.95% | 90.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.78% | 93.04% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.04% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.52% | 92.62% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.45% | 89.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.24% | 99.15% |
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 | 101062475 |
| LOTUS | LTS0102617 |
| wikiData | Q105243554 |