1-[3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
PubChem CID: 132525315
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| Compound Synonyms | CHEMBL3898492 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C43H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHBFMNREWXJWOS-PACRPCDCSA-N |
| Fcsp3 | 0.2790697674418604 |
| Logs | -3.124 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.405 |
| Compound Name | 1-[3-[[(2R,3S,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 814.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 814.247 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 814.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.8113877864406795 |
| Inchi | InChI=1S/C43H42O16/c1-4-5-24(46)34-37(55)21(36(54)16(2)39(34)57-3)12-19-25(47)14-29(51)32-35(38(56)41(59-42(19)32)18-7-9-23(45)28(50)11-18)33-30(52)15-26(48)20-13-31(53)40(58-43(20)33)17-6-8-22(44)27(49)10-17/h6-11,14-15,31,35,38,40-41,44-45,47-56H,4-5,12-13H2,1-3H3/t31-,35+,38+,40-,41-/m1/s1 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C3C(=C(C=C2O)O)[C@H]([C@@H]([C@H](O3)C4=CC(=C(C=C4)O)O)O)C5=C(C=C(C6=C5O[C@@H]([C@@H](C6)O)C7=CC(=C(C=C7)O)O)O)O)O)C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients