Kankanoside I
PubChem CID: 46228748
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| Compound Synonyms | KANKANOSIDE I, ((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-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) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, (2R,3R,4R,5R,6R)-5-Hydroxy-6-(2-phenylethoxy)-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-(3,4-dihydroxyphenyl)prop-2-enoic acid, (2R,3R,4R,5R,6R)-5-Hydroxy-6-(2-phenylethoxy)-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-(3,4-dihydroxyphenyl)prop-2-enoic acid, [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, CHEMBL590458 |
|---|---|
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C36H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CZWLUSDMEFNFRT-HQVYTBQRSA-N |
| Fcsp3 | 0.5833333333333334 |
| Logs | -1.981 |
| Rotatable Bond Count | 15.0 |
| Logd | -0.344 |
| Compound Name | Kankanoside I |
| 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 | -2.587283428571432 |
| Inchi | InChI=1S/C36H48O20/c1-15-26(43)29(46)28(45)23(53-15)13-51-34-32(49)36(50-9-8-17-3-6-19(39)21(41)11-17)55-24(14-52-35-31(48)30(47)27(44)22(12-37)54-35)33(34)56-25(42)7-4-16-2-5-18(38)20(40)10-16/h2-7,10-11,15,22-24,26-41,43-49H,8-9,12-14H2,1H3/b7-4+/t15-,22+,23-,24+,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)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[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)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:Reference: - 2. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all