Simulanol
PubChem CID: 22297418
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Simulanol, bmse010376, CHEBI:86940, 5'-methoxydehydrodiconiferyl alcohol, S(8-5)G, S-(8-5)-G, 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol, 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol, 4-{3-(hydroxymethyl)-5-[(1E)-3-hydroxyprop-1-en-1-yl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl}-2,6-dimethoxyphenol, 4-(3-(hydroxymethyl)-5-((1E)-3-hydroxyprop-1-en-1-yl)-7-methoxy-2,3-dihydro-1-benzofuran-2-yl)-2,6-dimethoxyphenol, 4-(3-(hydroxymethyl)-5-((E)-3-hydroxyprop-1-enyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl)-2,6-dimethoxy-phenol, 4-(3-hydroxymethyl-5-((E)-3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl)-2,6-dimethoxy-phenol, 4-[3-Hydroxymethyl-5-((E)-3-hydroxypropenyl)-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol, Q27105116, 4-[3-hydroxymethyl-5-(3-hydroxy-propenyl)-7-methoxy2,3-dihydrobenzofuran-2-yl]-2,6-dimethoxy-phenol |
|---|---|
| Topological Polar Surface Area | 97.6 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SGRRPSBKBJVKJE-SNAWJCMRSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Simulanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2877220571428576 |
| Inchi | InChI=1S/C21H24O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-5,7-10,15,20,22-24H,6,11H2,1-3H3/b5-4+ |
| Smiles | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/CO |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arabidopsis Thaliana (Plant) Rel Props:Source_db:cmaup_ingredients