5-O-Methyl-8-prenylafzelechin-4beta-ol
PubChem CID: 44257163
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| Compound Synonyms | 5-O-Methyl-8-prenylafzelechin-4beta-ol, (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,4,7-triol, CHEBI:185758, LMPK12020212, 5-O-Methyl-8-prenylafzelechin-4b-ol, 5-O-Methyl-8-prenylafzelechin-4I2-ol, 76319-12-5 |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-2-(4-hydroxyphenyl)-5-methoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,4,7-triol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UZKPAEYMUOTYEF-SLFFLAALSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.035 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.009 |
| Compound Name | 5-O-Methyl-8-prenylafzelechin-4beta-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.04717428888889 |
| Inchi | InChI=1S/C21H24O6/c1-11(2)4-9-14-15(23)10-16(26-3)17-18(24)19(25)20(27-21(14)17)12-5-7-13(22)8-6-12/h4-8,10,18-20,22-25H,9H2,1-3H3/t18-,19-,20+/m0/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients