Dehydroglyasperin D
PubChem CID: 10109594
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| Compound Synonyms | dehydroglyasperin D, 517885-72-2, UNII-N265YUZ764, N265YUZ764, 4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol, 1,3-Benzenediol, 4-(5,7-dimethoxy-6-(3-methyl-2-buten-1-yl)-2H-1-benzopyran-3-yl)-, 1,3-Benzenediol, 4-(5,7-dimethoxy-6-(3-methyl-2-butenyl)-2H-1-benzopyran-3-yl)-, SCHEMBL1170627, CHEMBL5316206, HY-N3716, SVA88572, AKOS032949105, DA-52409, CS-0024108, Q27284410 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | QHJJASRUTXHRAL-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Rotatable Bond Count | 5.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | Dehydroglyasperin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5,7-dimethoxy-6-(3-methylbut-2-enyl)-2H-chromen-3-yl]benzene-1,3-diol |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.014848688888889 |
| Inchi | InChI=1S/C22H24O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8-11,23-24H,7,12H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C=C(CO2)C3=C(C=C(C=C3)O)O)OC)C |
| Xlogp | 4.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C22H24O5 |
- 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