Hedyotol C
PubChem CID: 21636185
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| Compound Synonyms | Hedyotol C, 97465-79-7, (1S,2R)-2-(4-((3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, (1S,2R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, SCHEMBL7807327, CHEMBL1761717, AKOS040763405 |
|---|---|
| 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;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2R)-2-[4-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVTIDVKFFJRCAB-PEVOTWPUSA-N |
| Fcsp3 | 0.4193548387096774 |
| Logs | -4.462 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.652 |
| Compound Name | Hedyotol C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| 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/t19-,20-,27+,28-,29+,30+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O[C@H](CO)[C@H](C2=CC(=C(C=C2)O)OC)O)OC)[C@@H]3[C@H]4CO[C@@H]([C@H]4CO3)C5=CC(=C(C=C5)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
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FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpurea (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Euonymus Atropurpureus (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Euonymus Carnosus (Plant) Rel Props:Reference: - 6. Outgoing r'ship
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FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Euonymus Japonicus (Plant) Rel Props:Reference: - 14. Outgoing r'ship
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