Longifolioside B
PubChem CID: 49866298
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| Compound Synonyms | LONGIFOLIOSIDE B, CHEMBL1224779 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,4aR,5S,6R,7S,7aS)-6-chloro-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C24H29ClO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ROWOUKGALGILKZ-LWABRXSGSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -2.232 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.091 |
| Compound Name | Longifolioside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.13 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.13 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 560.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.28294530526316 |
| Inchi | InChI=1S/C24H29ClO13/c25-21-20(37-15(30)4-2-10-1-3-12(28)13(29)7-10)11-5-6-35-22(16(11)24(21,34)9-27)38-23-19(33)18(32)17(31)14(8-26)36-23/h1-7,11,14,16-23,26-29,31-34H,8-9H2/b4-2+/t11-,14+,16-,17+,18-,19+,20+,21-,22+,23-,24-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]([C@]2(CO)O)Cl)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veronica Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients