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]-2-methylpropan-1-one
PubChem CID: 132525314
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| Compound Synonyms | CHEMBL3916646 |
|---|---|
| Topological Polar Surface Area | 288.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| 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]-2-methylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C43H42O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HNUOYOLLTWHUQG-BSAQFQISSA-N |
| Fcsp3 | 0.2790697674418604 |
| Logs | -5.386 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.188 |
| 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]-2-methylpropan-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 | -8.00968778644068 |
| Inchi | InChI=1S/C43H42O16/c1-15(2)35(53)34-37(55)21(36(54)16(3)39(34)57-4)11-19-24(46)13-28(50)31-33(38(56)41(59-42(19)31)18-6-8-23(45)27(49)10-18)32-29(51)14-25(47)20-12-30(52)40(58-43(20)32)17-5-7-22(44)26(48)9-17/h5-10,13-15,30,33,38,40-41,44-52,54-56H,11-12H2,1-4H3/t30-,33+,38+,40-,41-/m1/s1 |
| Smiles | CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)O)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 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients