Niruriside
PubChem CID: 70697928
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| Compound Synonyms | Niruriside, CHEBI:66627, 1-O-acetyl-3,6-bis-O-[(2E)-3-phenylprop-2-enoyl]-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside, alpha-D-Glucopyranoside, 1-O-acetyl-3,6-bis-O-(1-oxo-3-phenyl-2-propenyl)-beta-D-fructofuranosyl, 2,4,6-triacetate, (E,E)-, beta-D-(1-O-acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl alpha-D-(2,4,6-O-triacetyl)glucopyranoside, [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate, ((2R,3R,4S,5S)-5-(acetyloxymethyl)-5-((2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl)oxy-3-hydroxy-4-((E)-3-phenylprop-2-enoyl)oxyoxolan-2-yl)methyl (E)-3-phenylprop-2-enoate, 1-O-acetyl-3,6-bis-O-((2E)-3-phenylprop-2-enoyl)-beta-D-fructofuranosyl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside, 173268-90-1, Q27135246, b-D-(1-O-Acetyl-3,6-O-trans-dicinnamoyl)fructofuranosyl a-D-(2,4,6-O-triacetyl)glucopyranoside |
|---|---|
| Topological Polar Surface Area | 226.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4S,5S)-5-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-hydroxyoxan-2-yl]oxy-3-hydroxy-4-[(E)-3-phenylprop-2-enoyl]oxyoxolan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Is Pains | False |
| Molecular Formula | C38H42O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KUZYDHCVYKUFKF-LPLPFJSBSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 21.0 |
| Compound Name | Niruriside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.242 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 770.242 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.704423945454547 |
| Inchi | InChI=1S/C38H42O17/c1-22(39)47-20-29-34(50-24(3)41)33(46)35(51-25(4)42)37(52-29)55-38(21-49-23(2)40)36(53-31(44)18-16-27-13-9-6-10-14-27)32(45)28(54-38)19-48-30(43)17-15-26-11-7-5-8-12-26/h5-18,28-29,32-37,45-46H,19-21H2,1-4H3/b17-15+,18-16+/t28-,29-,32-,33+,34-,35-,36+,37+,38+/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC=CC=C3)O)OC(=O)/C=C/C4=CC=CC=C4)COC(=O)C)OC(=O)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Niruri (Plant) Rel Props:Source_db:cmaup_ingredients