Gnaphaliin
PubChem CID: 9972910
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| Compound Synonyms | Gnaphaliin, 33803-42-8, 5,7-dihydroxy-3,8-dimethoxyflavone, 5,7-dihydroxy-3,8-dimethoxy-2-phenylchromen-4-one, 3-O-Methyl-8-methoxygalangin, Flavone + 2O + 2MeO, CHEMBL560724, MEGxp0_000457, SCHEMBL19267483, ACon1_000796, CHEBI:168044, DTXSID201318317, IBA80342, LMPK12113093, AKOS040735052, BRD-K86620082-001-01-6, 5,7-dihydroxy-3,8-dimethoxy-2-phenyl-4H-chromen-4-one, 5,7-Dihydroxy-3,8-dimethoxy-2-phenyl-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 481.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5,7-dihydroxy-3,8-dimethoxy-2-phenylchromen-4-one |
| Prediction Hob | 1.0 |
| Class | Flavonoids |
| Xlogp | 3.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | O-methylated flavonoids |
| Molecular Formula | C17H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OWQLBLNRUZULFV-UHFFFAOYSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.782 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.776 |
| Synonyms | 3-O-Methyl-8-methoxygalangin, 5,7-Dihydroxy-3,8-dimethoxy-2-phenyl-4H-1-benzopyran-4-one, 5,7-Dihydroxy-3,8-dimethoxyflavone, Gnaphalin |
| Compound Name | Gnaphaliin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 314.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.7370992086956525 |
| Inchi | InChI=1S/C17H14O6/c1-21-15-11(19)8-10(18)12-13(20)17(22-2)14(23-16(12)15)9-6-4-3-5-7-9/h3-8,18-19H,1-2H3 |
| Smiles | COC1=C(C=C(C2=C1OC(=C(C2=O)OC)C3=CC=CC=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 8-O-methylated flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Fragrans (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Source_db:npass_chem_all