[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 46228759
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| Compound Synonyms | CHEMBL590462 |
|---|---|
| Topological Polar Surface Area | 255.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C31H40O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBZROZJRGRPYKZ-IUKXOIARSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -2.033 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.074 |
| Compound Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)-2-methoxyethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 668.232 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 668.232 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 668.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5731351702127694 |
| Inchi | InChI=1S/C31H40O16/c1-14-25(38)27(40)26(39)23(45-14)13-43-30-28(41)31(44-12-22(42-2)16-5-7-18(34)20(36)10-16)46-21(11-32)29(30)47-24(37)8-4-15-3-6-17(33)19(35)9-15/h3-10,14,21-23,25-36,38-41H,11-13H2,1-2H3/b8-4+/t14-,21+,22?,23-,25-,26-,27+,28+,29+,30+,31+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCC(C4=CC(=C(C=C4)O)O)OC)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all