6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone
PubChem CID: 369636
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| Compound Synonyms | NSC-641547, CHEMBL174243, NSC641547, Flavecommeletin, APIGENIN 6-GLUCOSYL-7-O-METHYL ETHER, 7-O-Methylapigenin 6-C-beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 6-.beta.-d-glucopyranosyl-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-((2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)-4H-chromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one, BDBM50056873, Flavone base + 2O, 1MeO, C-Hex, FS74200, NCI60_014066, 6-.beta.-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone, 5-Hydroxy-2-(4-hydroxy-phenyl)-7-methoxy-6-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-yl)-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q7ZJM1 |
| Iupac Name | 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Molecular Formula | C22H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABRULANJVVJLFI-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.776 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.281 |
| Compound Name | 6-beta-D-Glucopyranosyl-4',5-dihydroxy-7-methoxyflavone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -2.5499296000000014 |
| Inchi | InChI=1S/C22H22O10/c1-30-13-7-14-16(11(25)6-12(31-14)9-2-4-10(24)5-3-9)19(27)17(13)22-21(29)20(28)18(26)15(8-23)32-22/h2-7,15,18,20-24,26-29H,8H2,1H3 |
| Smiles | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O)O)C4C(C(C(C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Flavonoid C-glycosides |
- 1. Outgoing r'ship
FOUND_INto/from Lophatherum Gracile (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Swertia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ziziphus Jujuba (Plant) Rel Props:Source_db:cmaup_ingredients