(+)-sesaminol 2-O-beta-D-glucosyl (1->2)-O-[beta-D-glucosyl (1->6)]-beta-D-glucoside
PubChem CID: 101394490
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| Compound Synonyms | (+)-sesaminol 2-O-beta-D-glucosyl (1->2)-O-[beta-D-glucosyl (1->6)]-beta-D-glucoside |
|---|---|
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[6-[(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C38H48O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IJZGFTCXUSMUHI-CMBLSTHZSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.068 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.341 |
| Compound Name | (+)-sesaminol 2-O-beta-D-glucosyl (1->2)-O-[beta-D-glucosyl (1->6)]-beta-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 856.264 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 856.264 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 856.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5454360000000027 |
| Inchi | InChI=1S/C38H48O22/c39-6-22-25(41)28(44)31(47)36(57-22)51-10-24-27(43)30(46)35(60-37-32(48)29(45)26(42)23(7-40)58-37)38(59-24)56-18-5-21-20(54-12-55-21)4-14(18)34-16-9-49-33(15(16)8-50-34)13-1-2-17-19(3-13)53-11-52-17/h1-5,15-16,22-48H,6-12H2/t15-,16-,22+,23+,24+,25+,26+,27+,28-,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)OCO4)[C@H](O1)C8=CC9=C(C=C8)OCO9 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients