Rindoside
PubChem CID: 46174003
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| Compound Synonyms | Gelidoside, Rindoside, 128420-44-0, [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate, ((2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(((3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano(3,4-c)pyran-3-yl)oxy)oxan-3-yl) 2-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoate, CHEBI:81382, HY-N9139, AKOS040761775, FS-6859, DA-53534, CS-0158838, C17919, Q27155320 |
|---|---|
| Topological Polar Surface Area | 299.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]oxan-3-yl] 2-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C35H42O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XINNQYBYFFJBAM-OBOKACSWSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.975 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.793 |
| Compound Name | Rindoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.222 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 798.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.462425714285717 |
| Inchi | InChI=1S/C35H42O21/c1-5-18-32(49-12-19-31(45)47-10-9-35(18,19)46)56-34-29(51-16(4)39)28(50-15(3)38)27(22(54-34)13-48-14(2)37)55-30(44)17-7-6-8-20(23(17)40)52-33-26(43)25(42)24(41)21(11-36)53-33/h5-8,12,18,21-22,24-29,32-34,36,40-43,46H,1,9-11,13H2,2-4H3/t18-,21+,22+,24+,25-,26+,27+,28-,29+,32-,33+,34-,35+/m0/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@@]3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Altissimum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Cannabinum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gentiana Scabra (Plant) Rel Props:Source_db:cmaup_ingredients