Kankanose
PubChem CID: 46228757
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| Compound Synonyms | Kankanose, ((2R,3R,4R,5R,6R)-5,6-dihydroxy-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)-5,6-dihydroxy-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, CHEMBL590293 |
|---|---|
| Topological Polar Surface Area | 295.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1000.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | [(2R,3R,4R,5R,6R)-5,6-dihydroxy-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 | -4.0 |
| Molecular Formula | C28H40O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNOFCZGZWCPZEU-QTPUSYSKSA-N |
| Fcsp3 | 0.6785714285714286 |
| Logs | -1.525 |
| Rotatable Bond Count | 11.0 |
| Logd | -1.411 |
| Compound Name | Kankanose |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.221 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.221 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8237037391304397 |
| Inchi | InChI=1S/C28H40O18/c1-10-18(33)21(36)20(35)15(43-10)8-41-26-24(39)27(40)44-16(9-42-28-23(38)22(37)19(34)14(7-29)45-28)25(26)46-17(32)5-3-11-2-4-12(30)13(31)6-11/h2-6,10,14-16,18-31,33-40H,7-9H2,1H3/b5-3+/t10-,14+,15-,16+,18-,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+/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)O)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