4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol
PubChem CID: 44257168
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| Compound Synonyms | 4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol, (2R,3S,4S)-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol, CHEBI:187269, LMPK12020217, 4,5-Di-O-methyl-8-prenylafzelechin-4b-ol, 4,5-Di-O-methyl-8-prenylafzelechin-4I2-ol, 72357-34-7 |
|---|---|
| Topological Polar Surface Area | 88.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3S,4S)-2-(4-hydroxyphenyl)-4,5-dimethoxy-8-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromene-3,7-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C22H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNZXVIWLGZEPEU-SJBKTWHCSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -3.1 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.264 |
| Compound Name | 4,5-Di-O-methyl-8-prenylafzelechin-4beta-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.396595657142857 |
| Inchi | InChI=1S/C22H26O6/c1-12(2)5-10-15-16(24)11-17(26-3)18-21(15)28-20(19(25)22(18)27-4)13-6-8-14(23)9-7-13/h5-9,11,19-20,22-25H,10H2,1-4H3/t19-,20-,22+/m1/s1 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)OC)[C@@H]([C@@H]([C@H](O2)C3=CC=C(C=C3)O)O)OC)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 - 2. Outgoing r'ship
FOUND_INto/from Astilbe Macroflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Schisandra Sphenanthera (Plant) Rel Props:Source_db:cmaup_ingredients