7-(5-Allyl-2-hydroxy-phenyl)-2-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-ol
PubChem CID: 495344
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Magnolignan I, NSC650722, 5-Allyl-5'-(7-(5-allyl-2-hydroxyphenyl)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-2-yl)[1,1'-biphenyl]-2,2'-diol, 7-(5-allyl-2-hydroxy-phenyl)-2-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-ol |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]-3-(hydroxymethyl)-7-(2-hydroxy-5-prop-2-enylphenyl)-2,3-dihydro-1-benzofuran-5-ol |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C33H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLQQJIWDVGIGMI-UHFFFAOYSA-N |
| Fcsp3 | 0.1515151515151515 |
| Logs | -4.185 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.316 |
| Compound Name | 7-(5-Allyl-2-hydroxy-phenyl)-2-[3-(5-allyl-2-hydroxy-phenyl)-4-hydroxy-phenyl]-3-(hydroxymethyl)-2,3-dihydrobenzofuran-5-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 522.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.127686015384616 |
| Inchi | InChI=1S/C33H30O6/c1-3-5-19-7-10-29(36)23(13-19)25-15-21(9-12-31(25)38)32-28(18-34)27-17-22(35)16-26(33(27)39-32)24-14-20(6-4-2)8-11-30(24)37/h3-4,7-17,28,32,34-38H,1-2,5-6,18H2 |
| Smiles | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C3C(C4=CC(=CC(=C4O3)C5=C(C=CC(=C5)CC=C)O)O)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients