Visartiside B
PubChem CID: 46184560
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| Compound Synonyms | VISARTISIDE B, ((2R,3S,4S,5R,6S)-6-(((2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl (E)-3-phenylprop-2-enoate, [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate, CHEMBL1077013 |
|---|---|
| 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 | [(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C30H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJWKDASPAHTQCB-SJNSNYLYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.999 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.556 |
| Compound Name | Visartiside B |
| 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 | -4.690103257142859 |
| Inchi | InChI=1S/C30H28O12/c31-18-8-7-16(10-19(18)32)22-13-21(34)26-20(33)11-17(12-23(26)41-22)40-30-29(38)28(37)27(36)24(42-30)14-39-25(35)9-6-15-4-2-1-3-5-15/h1-12,22,24,27-33,36-38H,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)COC(=O)/C=C/C4=CC=CC=C4)O)O)O)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