Hedyotisol B
PubChem CID: 15628159
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| Compound Synonyms | Hedyotisol B, Hedyotisol A, Hedyotisol C, 95839-45-5, 95732-59-5, G-b-S-r-S-b-G, bmse010121, CHEMBL1761832, 2-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, 2-[4-[6-[4-[2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy]-3,5-dimethoxy-phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxy-phenoxy]-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol, 2-(4-(6-(4-(1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl)oxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxyphenoxy)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, 2-(4-(6-(4-(2-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-1-(hydroxymethyl)ethoxy)-3,5-dimethoxy-phenyl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-3-yl)-2,6-dimethoxy-phenoxy)-1-(4-hydroxy-3-methoxy-phenyl)propane-1,3-diol, (1S,1'S,2S,2'S)-2,2'-[[(1R,3aS,4R,6aS)-Tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis[(2,6-dimethoxy-4,1-phenylene)oxy]]bis[1-(4-hydroxy-3-methoxyphenyl)-1,3-propanediol], 1H,3H-Furo[3,4-c]furan, 1,3-propanediol deriv., VDA73259, VDA83945, AKOS040761823, CS-0024567, (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1R,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol, (1R,2S)-2-[4-[(3R,3aS,6R,6aS)-6-[4-[(1S,2S)-1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
|---|---|
| Topological Polar Surface Area | 214.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-[6-[4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3,5-dimethoxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C42H50O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSWNERGQFCAXLI-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.365 |
| Rotatable Bond Count | 18.0 |
| Logd | 2.425 |
| Compound Name | Hedyotisol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.31 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 810.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.598252096551724 |
| Inchi | InChI=1S/C42H50O16/c1-49-29-11-21(7-9-27(29)45)37(47)35(17-43)57-41-31(51-3)13-23(14-32(41)52-4)39-25-19-56-40(26(25)20-55-39)24-15-33(53-5)42(34(16-24)54-6)58-36(18-44)38(48)22-8-10-28(46)30(12-22)50-2/h7-16,25-26,35-40,43-48H,17-20H2,1-6H3 |
| Smiles | COC1=CC(=CC(=C1OC(CO)C(C2=CC(=C(C=C2)O)OC)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC(CO)C(C6=CC(=C(C=C6)O)OC)O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all