5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID: 101905267
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| Compound Synonyms | CHEMBL3314706 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C26H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HOPYPXDRQYCVEL-UHFFFAOYSA-N |
| Fcsp3 | 0.2692307692307692 |
| Logs | -2.547 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.651 |
| Compound Name | 5,7-Dihydroxy-2-[3-hydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 436.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.111324800000001 |
| Inchi | InChI=1S/C26H28O6/c1-14(2)6-8-16-10-17(11-22(30)25(16)31-5)23-13-21(29)24-20(28)12-19(27)18(26(24)32-23)9-7-15(3)4/h6-7,10-13,27-28,30H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients