5-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
PubChem CID: 127043393
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| Compound Synonyms | CHEMBL3809997 |
|---|---|
| Topological Polar Surface Area | 311.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 51.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 5-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.7 |
| Molecular Formula | C33H38O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJERPRJJPPOOLZ-IUVMVBMLSA-N |
| Fcsp3 | 0.4848484848484848 |
| Logs | -2.235 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.479 |
| Compound Name | 5-[[(2R,3S,4R,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 722.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 722.206 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 722.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6686806627451036 |
| Inchi | InChI=1S/C33H38O18/c1-11-22(39)26(43)28(45)31(49-11)20-24(41)19-14(35)7-15(12-3-5-13(34)6-4-12)50-30(19)21(25(20)42)32-29(46)27(44)23(40)16(51-32)10-48-18(38)9-33(2,47)8-17(36)37/h3-7,11,16,22-23,26-29,31-32,34,39-47H,8-10H2,1-2H3,(H,36,37)/t11-,16+,22-,23+,26+,27-,28+,29+,31-,32-,33?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients