Glyurallin B
PubChem CID: 15818599
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| Compound Synonyms | Glyurallin B, 199331-53-8, CHEMBL4068000, 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one, 3-[3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 4H-1-Benzopyran-4-one, 3-[3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-5,7-dihydroxy-8-(3-methyl-2-buten-1-yl)-, 3-(3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, 3-(3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one, MEGxp0_001474, SCHEMBL12866195, ACon1_000035, CHEBI:175379, DTXSID801318034, BDBM50253186, HY-N11771, NCGC00168855-01, DA-53644, CS-0834519 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 6.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DPLWUTYEBRKBLI-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -2.603 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.134 |
| Compound Name | Glyurallin B |
| Prediction Hob Swissadme | 0.0 |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.894392883870968 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-7-15-9-16(10-21(28)23(15)29)18-12-31-25-17(8-6-14(3)4)19(26)11-20(27)22(25)24(18)30/h5-6,9-12,26-29H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C2=COC3=C(C(=CC(=C3C2=O)O)O)CC=C(C)C)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients