8-Prenylafzelechin 5-methyl ether
PubChem CID: 44257121
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| Compound Synonyms | 8-Prenylafzelechin 5-methyl ether, (2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol, CHEBI:166615, LMPK12020136, 108803-54-9 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRVPIFONAVRLMJ-AZUAARDMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.073 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.592 |
| Compound Name | 8-Prenylafzelechin 5-methyl ether |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.666230061538462 |
| Inchi | InChI=1S/C21H24O5/c1-12(2)4-9-15-17(23)11-19(25-3)16-10-18(24)20(26-21(15)16)13-5-7-14(22)8-6-13/h4-8,11,18,20,22-24H,9-10H2,1-3H3/t18-,20+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)OC)C[C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astilbe Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients