Erycebenin E
PubChem CID: 16093658
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| Compound Synonyms | ERYCEBENIN E, 2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol, 2-((2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl)-5-methoxyphenol, CHEMBL241569 |
|---|---|
| Topological Polar Surface Area | 57.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(2S)-5,7-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-5-methoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H20O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JCLYSCYJVYARSD-INIZCTEOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.916 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.506 |
| Compound Name | Erycebenin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.046575556521739 |
| Inchi | InChI=1S/C18H20O5/c1-20-11-4-5-13(15(19)8-11)16-7-6-14-17(22-3)9-12(21-2)10-18(14)23-16/h4-5,8-10,16,19H,6-7H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3OC)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all