Descurainolide B
PubChem CID: 11327094
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Descurainolide B, (3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one, trans-3-(4-hydroxy-3,5-dimethoxy-benzylidene)-5-(4-hydroxy-3,5-dimet hoxy-phenyl)-dihydrofuran-2-one |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-5-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]oxolan-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C21H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KZSJWQVXQDYKAN-WLRTZDKTSA-N |
| Fcsp3 | 0.2857142857142857 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Descurainolide B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 402.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 402.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.103580696551726 |
| Inchi | InChI=1S/C21H22O8/c1-25-15-6-11(7-16(26-2)19(15)22)5-13-10-14(29-21(13)24)12-8-17(27-3)20(23)18(9-12)28-4/h5-9,14,22-23H,10H2,1-4H3/b13-5+ |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/2\CC(OC2=O)C3=CC(=C(C(=C3)OC)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients