Visartiside A
PubChem CID: 46184559
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| Compound Synonyms | VISARTISIDE A, ((2S,3R,4S,5S,6R)-2-(((2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl)oxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-phenylprop-2-enoate, [(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate, CHEMBL1077012 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C30H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIZXPWFXOVLFSV-SJNSNYLYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.922 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.62 |
| Compound Name | Visartiside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 580.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.093303257142859 |
| Inchi | InChI=1S/C30H28O12/c31-14-24-27(37)28(38)29(42-25(36)9-6-15-4-2-1-3-5-15)30(41-24)39-17-11-20(34)26-21(35)13-22(40-23(26)12-17)16-7-8-18(32)19(33)10-16/h1-12,22,24,27-34,37-38H,13-14H2/b9-6+/t22-,24+,27+,28-,29+,30+/m0/s1 |
| Smiles | C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=CC=C4)C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picea Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Punctata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Viscum Articulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all