4-[[(2R,3R,4R)-2-(2,4-dimethoxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol
PubChem CID: 155525507
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| Compound Synonyms | CHEMBL4457560 |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[[(2R,3R,4R)-2-(2,4-dimethoxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Molecular Formula | C33H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TZWAMJSOSOMPLI-JBGSNMCZSA-N |
| Fcsp3 | 0.2121212121212121 |
| Logs | -4.819 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.692 |
| Compound Name | 4-[[(2R,3R,4R)-2-(2,4-dimethoxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 524.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.411085215384616 |
| Inchi | InChI=1S/C33H32O6/c1-36-25-14-17-29(31(19-25)38-3)33-30(18-22-6-11-24(35)12-7-22)27(15-8-21-4-9-23(34)10-5-21)28-16-13-26(37-2)20-32(28)39-33/h4-17,19-20,27,30,33-35H,18H2,1-3H3/b15-8+/t27-,30+,33-/m0/s1 |
| Smiles | COC1=CC2=C(C=C1)[C@@H]([C@H]([C@@H](O2)C3=C(C=C(C=C3)OC)OC)CC4=CC=C(C=C4)O)/C=C/C5=CC=C(C=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients