Ligraminol B
PubChem CID: 56600271
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| Compound Synonyms | ligraminol B, CHEBI:69664, (2R,3R,4S,5S,6R)-2-(((2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methoxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL1928002, Q27138005 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R)-2,5-bis(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FHFLZYGQOCDSKY-FCEOPEINSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.592 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.468 |
| Compound Name | Ligraminol B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.809936171428573 |
| Inchi | InChI=1S/C28H38O14/c1-36-16-5-12(6-17(37-2)21(16)31)26-14(9-29)15(11-40-28-25(35)24(34)23(33)20(10-30)41-28)27(42-26)13-7-18(38-3)22(32)19(8-13)39-4/h5-8,14-15,20,23-35H,9-11H2,1-4H3/t14-,15-,20-,23-,24+,25-,26+,27+,28-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H]([C@@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all