Glycyrdione A
PubChem CID: 15742118
Connections displayed (default: 10).
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| Compound Synonyms | Glycyrdione A, Glyinflanin A, MJ378UN8U6, UNII-MJ378UN8U6, 142542-83-4, CHEMBL2437373, 1,3-Propanedione, 1-(2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-, 1-(2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-1,3-propanedione, SCHEMBL12866293, BDBM50441630 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P18031 |
| Iupac Name | 1-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]propane-1,3-dione |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 6.5 |
| Molecular Formula | C25H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VDOHBGQSFOWYTB-UHFFFAOYSA-N |
| Fcsp3 | 0.28 |
| Logs | -3.697 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.91 |
| Compound Name | Glycyrdione A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.210462800000001 |
| Inchi | InChI=1S/C25H28O5/c1-15(2)5-7-17-11-18(9-10-21(17)26)22(27)13-24(29)20-12-19(8-6-16(3)4)23(28)14-25(20)30/h5-6,9-12,14,26,28,30H,7-8,13H2,1-4H3 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)C(=O)CC(=O)C2=CC(=C(C=C2)O)CC=C(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all