Ilekudinoside G
PubChem CID: 21635827
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| Compound Synonyms | Ilekudinoside G, CHEMBL510110, 243635-68-9 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 343.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Inchi Key | CVDQDOSSUTXMST-VRYXEYJOSA-N |
| Fcsp3 | 0.9433962264150944 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 75.0 |
| Compound Name | Ilekudinoside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1072.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1072.55 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2150.0 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1073.2 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 29.0 |
| Iupac Name | (1R,4S,5R,8R,10S,13R,14R,18S,19S,20S)-10-[(2S,3R,4S,5S)-4-[(2S,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-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-19-hydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-16-en-22-one |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.632444600000005 |
| Inchi | InChI=1S/C53H84O22/c1-22-30(57)33(60)36(63)42(68-22)74-40-38(72-45-39(35(62)32(59)26(20-55)70-45)73-43-37(64)34(61)31(58)25(19-54)69-43)24(56)21-67-44(40)71-29-12-13-48(4)27(47(29,2)3)11-14-50(6)28(48)10-9-23-41-52(8,66)51(7)16-18-53(41,46(65)75-51)17-15-49(23,50)5/h9,22,24-45,54-64,66H,10-21H2,1-8H3/t22-,24-,25+,26+,27-,28+,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@]78[C@H]6[C@]([C@](CC7)(OC8=O)C)(C)O)C)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Xlogp | -0.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C53H84O22 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients