3-[3,4-dihydroxy-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one
PubChem CID: 102193942
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| Compound Synonyms | CHEMBL3593936 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C25H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCZYVJCMDOSNRL-OMCISZLKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.707 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.196 |
| Compound Name | 3-[3,4-dihydroxy-2-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]phenyl]-1-(2,4-dihydroxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.336306612903226 |
| Inchi | InChI=1S/C25H32O6/c1-16(5-4-14-25(2,3)31)6-10-19-17(8-13-22(28)24(19)30)7-12-21(27)20-11-9-18(26)15-23(20)29/h6,8-9,11,13,15,26,28-31H,4-5,7,10,12,14H2,1-3H3/b16-6+ |
| Smiles | C/C(=C\CC1=C(C=CC(=C1O)O)CCC(=O)C2=C(C=C(C=C2)O)O)/CCCC(C)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients