5,7-Dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one
PubChem CID: 10025244
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| Compound Synonyms | CHEMBL459483 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 716.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RTYJWVASGLZLEA-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -4.057 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.993 |
| Compound Name | 5,7-Dihydroxy-8-(4-hydroxy-3-methylbutanoyl)-6-(3-methylbut-2-enyl)-4-phenylchromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.829992883870968 |
| Inchi | InChI=1S/C25H26O6/c1-14(2)9-10-17-23(29)21-18(16-7-5-4-6-8-16)12-20(28)31-25(21)22(24(17)30)19(27)11-15(3)13-26/h4-9,12,15,26,29-30H,10-11,13H2,1-3H3 |
| Smiles | CC(CC(=O)C1=C(C(=C(C2=C1OC(=O)C=C2C3=CC=CC=C3)O)CC=C(C)C)O)CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kielmeyera Albopunctata (Plant) Rel Props:Source_db:cmaup_ingredients