Kankanoside H2
PubChem CID: 46228747
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| Compound Synonyms | Kankanoside H2, ((2R,3R,4S,5R,6R)-5-acetyloxy-6-(2-(3,4-dihydroxyphenyl)ethoxy)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)methoxy)oxan-3-yl) (Z)-3-(4-hydroxyphenyl)prop-2-enoate, (2R,3R,4S,5R,6R)-5-(Acetyloxy)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-2-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)methyl)-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid, (2R,3R,4S,5R,6R)-5-(Acetyloxy)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-4-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxyphenyl)prop-2-enoic acid, [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate, CHEMBL590308 |
|---|---|
| Topological Polar Surface Area | 310.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C38H50O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVEWOLFCBHXGFW-GBSNAEPKSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -2.476 |
| Rotatable Bond Count | 17.0 |
| Logd | -0.101 |
| Compound Name | Kankanoside H2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.29 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.29 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 826.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.197151048275867 |
| Inchi | InChI=1S/C38H50O20/c1-17-28(45)31(48)30(47)25(54-17)15-52-35-34(58-27(44)10-6-19-3-7-21(41)8-4-19)26(16-53-37-33(50)32(49)29(46)24(14-39)56-37)57-38(36(35)55-18(2)40)51-12-11-20-5-9-22(42)23(43)13-20/h3-10,13,17,24-26,28-39,41-43,45-50H,11-12,14-16H2,1-2H3/b10-6-/t17-,24+,25-,26+,28-,29+,30-,31+,32-,33+,34+,35-,36+,37+,38+/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)OCCC3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C=C\C5=CC=C(C=C5)O)O)O)O |
| Nring | 5.0 |
| 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