Atroviolaceoside
PubChem CID: 11614761
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| Compound Synonyms | Atroviolaceoside, (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, (2S,3R,4S,5S,6R)-2-((2R,3R,4R,5R,6R)-6-((1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL449185 |
|---|---|
| Topological Polar Surface Area | 258.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C39H64O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPXMNFSCVVTVFO-IZISHBDUSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.72 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.747 |
| Compound Name | Atroviolaceoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 788.419 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 788.419 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 788.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.771635000000002 |
| Inchi | InChI=1S/C39H64O16/c1-16-28-25(55-39(16)7-4-17(12-40)15-50-39)9-20-18-8-22(43)21-10-24(23(44)11-38(21,3)19(18)5-6-37(20,28)2)51-35-33(49)31(47)34(27(14-42)53-35)54-36-32(48)30(46)29(45)26(13-41)52-36/h16-36,40-49H,4-15H2,1-3H3/t16-,17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,31+,32+,33+,34-,35+,36-,37-,38+,39+/m0/s1 |
| Smiles | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O[C@]18CC[C@H](CO8)CO |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients