Ilekudinoside J
PubChem CID: 21635830
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| Compound Synonyms | Ilekudinoside J, (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one, (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one, CHEMBL487086, SCHEMBL18982842, 243635-71-4 |
|---|---|
| Topological Polar Surface Area | 245.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 57.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C42H66O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGHRDGJZGQVBOX-YWJNXZIKSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -3.157 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.07 |
| Compound Name | Ilekudinoside J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.44 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.44 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 811.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9634450000000045 |
| Inchi | InChI=1S/C42H66O15/c1-36(2)22-8-11-38(4)23(16-19(45)25-32-41(7,52)40(6)13-15-42(32,35(51)57-40)14-12-39(25,38)5)37(22,3)10-9-24(36)55-34-31(29(49)27(47)21(18-44)54-34)56-33-30(50)28(48)26(46)20(17-43)53-33/h19-24,26-31,33-34,43-50,52H,8-18H2,1-7H3/t19-,20-,21-,22+,23-,24+,26-,27-,28+,29+,30-,31-,33+,34+,37+,38-,39-,40+,41+,42-/m1/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients