Visartiside F
PubChem CID: 46184807
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| Compound Synonyms | VISARTISIDE F, ((3S,4R,5S)-5-((2R,3R,4S,5R,6R)-3,5-dihydroxy-2-((E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy)-6-(hydroxymethyl)oxan-4-yl)oxy-3,4-dihydroxyoxolan-3-yl)methyl (E)-3-phenylprop-2-enoate, [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate, CHEMBL1077015 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 924.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-phenylprop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C30H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BBTWTPYIAYLACY-NADHDMBGSA-N |
| Fcsp3 | 0.4333333333333333 |
| Logs | -3.624 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.005 |
| Compound Name | Visartiside F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 604.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 604.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 604.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.302462627906979 |
| Inchi | InChI=1S/C30H36O13/c1-38-21-11-9-19(14-20(21)32)8-5-13-39-28-25(35)26(24(34)22(15-31)42-28)43-29-27(36)30(37,17-41-29)16-40-23(33)12-10-18-6-3-2-4-7-18/h2-12,14,22,24-29,31-32,34-37H,13,15-17H2,1H3/b8-5+,12-10+/t22-,24-,25-,26+,27+,28-,29+,30-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC=CC=C4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Viscum Articulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all