Alnuside B
PubChem CID: 11684063
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| Compound Synonyms | alnuside B, alnuside A, (5S)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one, (5S)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyheptan-3-one, CHEMBL598970 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S)-7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQQLSXWIDDTWRR-RABNCREUSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.319 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.581 |
| Compound Name | Alnuside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8646599090909093 |
| Inchi | InChI=1S/C24H30O9/c25-16-6-1-14(2-7-16)3-8-17(26)12-18(9-4-15-5-10-19(27)20(28)11-15)33-24-23(31)22(30)21(29)13-32-24/h1-2,5-7,10-11,18,21-25,27-31H,3-4,8-9,12-13H2/t18-,21+,22-,23+,24-/m0/s1 |
| Smiles | C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H](CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alnus Firma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Alnus Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all