5,7-Dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-methoxyphenyl)chromen-4-one
PubChem CID: 25209718
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| Compound Synonyms | CHEMBL551502 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHRIMNSVBOMHSN-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Logs | -3.455 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.666 |
| Compound Name | 5,7-Dihydroxy-6-(2-hydroxy-3-methylbut-3-enyl)-3-(4-methoxyphenyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.172905518518519 |
| Inchi | InChI=1S/C21H20O6/c1-11(2)16(22)8-14-17(23)9-18-19(20(14)24)21(25)15(10-27-18)12-4-6-13(26-3)7-5-12/h4-7,9-10,16,22-24H,1,8H2,2-3H3 |
| Smiles | CC(=C)C(CC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC=C(C=C3)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all