(+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan
PubChem CID: 53359579
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| Compound Synonyms | CHEBI:68164, (+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan, (2R,3S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl acetate, ((2R,3S)-2-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl) acetate, (2R,3S)-2-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl acetate, [(2R,3S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl] acetate, CHEMBL1812791, Q27136655 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3S)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-4-(4-hydroxy-3-methoxyphenyl)-3-methylbutyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Is Pains | False |
| Molecular Formula | C23H30O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UBVTXRWIGGYYPO-KSSFIOAISA-N |
| Fcsp3 | 0.4347826086956521 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (+)-(8S,8'R)-9'-acetoxy-4,4'-dihydroxy-3,3',5'-trimethoxylignan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.199 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 418.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.701013200000001 |
| Inchi | InChI=1S/C23H30O7/c1-14(8-16-6-7-19(25)20(10-16)27-3)18(13-30-15(2)24)9-17-11-21(28-4)23(26)22(12-17)29-5/h6-7,10-12,14,18,25-26H,8-9,13H2,1-5H3/t14-,18-/m0/s1 |
| Smiles | C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@@H](CC2=CC(=C(C(=C2)OC)O)OC)COC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Machilus Robusta (Plant) Rel Props:Source_db:cmaup_ingredients