[2,3-dihydroxy-4-methoxy-5-[(E)-3-methylbut-1-enyl]phenyl]-(3-hydroxyphenyl)methanone
PubChem CID: 118722302
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3357568 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2,3-dihydroxy-4-methoxy-5-[(E)-3-methylbut-1-enyl]phenyl]-(3-hydroxyphenyl)methanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | REGLPHMRGPAILU-BQYQJAHWSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.914 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.276 |
| Compound Name | [2,3-dihydroxy-4-methoxy-5-[(E)-3-methylbut-1-enyl]phenyl]-(3-hydroxyphenyl)methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7445568 |
| Inchi | InChI=1S/C19H20O5/c1-11(2)7-8-13-10-15(17(22)18(23)19(13)24-3)16(21)12-5-4-6-14(20)9-12/h4-11,20,22-23H,1-3H3/b8-7+ |
| Smiles | CC(C)/C=C/C1=CC(=C(C(=C1OC)O)O)C(=O)C2=CC(=CC=C2)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients