3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone
PubChem CID: 42607698
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| Compound Synonyms | 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone, 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one, 3-(3-((2E)-3,7-dimethylocta-2,6-dienyl)-4-hydroxy-5-(3-methylbut-2-enyl)phenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one, SCHEMBL7187127, CHEBI:169565, LMPK12120523, 156788-64-6 |
|---|---|
| Topological Polar Surface Area | 98.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-(3-methylbut-2-enyl)phenyl]-1-(2,4,6-trihydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C30H38O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WXQUELGXSBNBPD-UFFVCSGVSA-N |
| Fcsp3 | 0.3666666666666666 |
| Logs | -2.517 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.742 |
| Compound Name | 3-Geranyl-4,2',4',6'-tetrahydroxy-5-prenyldihydrochalcone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.272 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 478.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.589414085714287 |
| Inchi | InChI=1S/C30H38O5/c1-19(2)7-6-8-21(5)10-13-24-16-22(15-23(30(24)35)12-9-20(3)4)11-14-26(32)29-27(33)17-25(31)18-28(29)34/h7,9-10,15-18,31,33-35H,6,8,11-14H2,1-5H3/b21-10+ |
| Smiles | CC(=CCC/C(=C/CC1=CC(=CC(=C1O)CC=C(C)C)CCC(=O)C2=C(C=C(C=C2O)O)O)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrocotyle Sibthorpioides (Plant) Rel Props:Source_db:cmaup_ingredients