[(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 24838371
Connections displayed (default: 10).
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| Topological Polar Surface Area | 302.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C36H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOMLDCIUTCSJSP-FLMYJFQHSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -2.653 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.157 |
| Compound Name | [(2R,3R,4R,5R,6R)-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 800.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9085834285714327 |
| Inchi | InChI=1S/C36H48O20/c1-15-24(41)25(42)29(46)36(52-15)55-32-30(47)35(50-11-10-17-5-8-19(38)21(13-17)48-2)53-22(14-51-34-28(45)26(43)27(44)33(49-3)56-34)31(32)54-23(40)9-6-16-4-7-18(37)20(39)12-16/h4-9,12-13,15,22,24-39,41-47H,10-11,14H2,1-3H3/b9-6+/t15-,22+,24-,25+,26-,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)OC)O)O)O)OCCC5=CC(=C(C=C5)O)OC)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients