(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 44139739
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| Compound Synonyms | CHEMBL553931 |
|---|---|
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C28H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNHGTHGNROOTDD-NDAVQDCPSA-N |
| Fcsp3 | 0.4285714285714285 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.148 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 638.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 638.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.715003311111114 |
| Inchi | InChI=1S/C28H30O17/c1-40-15-4-9(2-3-11(15)30)14-7-13(32)18-12(31)5-10(6-16(18)42-14)41-28-25(21(35)19(33)17(8-29)43-28)45-27-23(37)20(34)22(36)24(44-27)26(38)39/h2-7,17,19-25,27-31,33-37H,8H2,1H3,(H,38,39)/t17-,19-,20+,21+,22+,23-,24+,25-,27+,28-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pometia Ridleyi (Plant) Rel Props:Source_db:cmaup_ingredients