Buddlenol E
PubChem CID: 50909266
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| Compound Synonyms | buddlenol E, bmse010377, CHEBI:86593, 97399-82-1, G(8-O-4)S(8-8)G, G-(8-O-4)-S-(8-8)-G, 1-(4-hydroxy-3-methoxy-phenyl)-2-[4-[3-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxy-phenoxy]propane-1,3-diol, 1-(4-hydroxy-3-methoxyphenyl)-2-{4-[4-(4-hydroxy-3-methoxyphenyl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol, 1-(4-hydroxy-3-methoxy-phenyl)-2-(4-(3-(4-hydroxy-3-methoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxy-phenoxy)propane-1,3-diol, 1-(4-hydroxy-3-methoxyphenyl)-2-(4-(3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)propane-1,3-diol, 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol, SCHEMBL15172305, DTXSID20678967, XDA46579, Q27159275, 1-(4-Hydroxy-3-methoxy-phenyl)-2-{4-[4-(4hydroxy-3-methoxy-phenyl)-tetrahydrO-furo[3,4-c]furan-1-yl]-2,6-dimethoxy-phenoxy}-propane-1,3-diol |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4-hydroxy-3-methoxyphenyl)-2-[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVTIDVKFFJRCAB-UHFFFAOYSA-N |
| Fcsp3 | 0.4193548387096774 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Buddlenol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.5803744571428595 |
| Inchi | InChI=1S/C31H36O11/c1-36-23-9-16(5-7-21(23)33)28(35)27(13-32)42-31-25(38-3)11-18(12-26(31)39-4)30-20-15-40-29(19(20)14-41-30)17-6-8-22(34)24(10-17)37-2/h5-12,19-20,27-30,32-35H,13-15H2,1-4H3 |
| Smiles | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C=C5)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Source_db:cmaup_ingredients