9-[[(2S,4R)-4'-(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 | f814484f-cb78-4b1d-975c-25455efdfa21 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens |
| IUPAC Name | 9-[[(2S,4R)-4'-(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(=C3OCC(C(C)(C)O)O)C=CO4)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(=C3OCC(C(C)(C)O)O)C=CO4)COC5=C6C(=CC7=C5OC=C7)C=CC(=O)O6)C |
| InChI | InChI=1S/C32H30O11/c1-30(2,35)23(33)15-38-28-19-7-10-32(41-22(19)14-21-20(28)9-12-36-21)42-24(31(3,4)43-32)16-39-29-26-18(8-11-37-26)13-17-5-6-25(34)40-27(17)29/h5-14,23-24,33,35H,15-16H2,1-4H3/t23?,24-,32-/m1/s1 |
| InChI Key | RTMOGIKBJOCPGF-HMLQLCQMSA-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,4R)-4'-(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/fbf5a0b0-83eb-11ee-be52-9f9594923c82.jpg "2D Structure of 9-[[(2S,4R)-4'-(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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.95% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.51% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.19% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.84% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.72% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.11% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.16% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.82% | 94.73% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 89.23% | 94.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.57% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 87.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.59% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.30% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.33% | 92.62% |
| CHEMBL240 | Q12809 | HERG | 84.82% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.18% | 95.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.09% | 97.14% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.75% | 95.71% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 80.93% | 92.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.86% | 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 | 101062476 |
| LOTUS | LTS0197683 |
| wikiData | Q105245263 |