Gramniphenol B
PubChem CID: 71578158
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| Compound Synonyms | gramniphenol B, (4,5-dimethoxy-2-((E)-prop-1-enyl)phenyl)-(3,4,5-trimethoxyphenyl)methanone, [4,5-dimethoxy-2-[(E)-prop-1-enyl]phenyl]-(3,4,5-trimethoxyphenyl)methanone, CHEMBL2333782 |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [4,5-dimethoxy-2-[(E)-prop-1-enyl]phenyl]-(3,4,5-trimethoxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVXVSEZGIGQQGX-BQYQJAHWSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.642 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.464 |
| Compound Name | Gramniphenol B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.55177428888889 |
| Inchi | InChI=1S/C21H24O6/c1-7-8-13-9-16(23-2)17(24-3)12-15(13)20(22)14-10-18(25-4)21(27-6)19(11-14)26-5/h7-12H,1-6H3/b8-7+ |
| Smiles | C/C=C/C1=CC(=C(C=C1C(=O)C2=CC(=C(C(=C2)OC)OC)OC)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundina Gramnifolia (Plant) Rel Props:Source_db:cmaup_ingredients