Kaempferide 7-glucoside
PubChem CID: 90657201
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| Compound Synonyms | kaempferide 7-glucoside, Mumenin, kaempferide 7-O-glucoside, 16290-08-7, UX5577J266, 7-((2R,3S,4R,5S,6S)-6-(Hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl)oxy-2-(4-methoxyphenyl)-3,5-bis(oxidanyl)chromen-4-one, 7-[(beta-D-Glucopyranosyl)oxy]-3,5-dihydroxy-4'-methoxyflavone, UNII-UX5577J266, CHEBI:187181, DTXSID901312691, Kaempferide 7-o-beta-D-glucopyranoside, KAEMPFERIDE 7-O-.BETA.-D-GLUCOPYRANOSIDE, 4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-, 7-(beta-D-Glucopyranosyloxy)-3,5-dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one, 3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, 4H-1-BENZOPYRAN-4-ONE, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,5-DIHYDROXY-2-(4-METHOXYPHENYL)-, 7-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,5-DIHYDROXY-2-(4-METHOXYPHENYL)-4H-1-BENZOPYRAN-4-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))O))cccccc6))OC))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from wood of Prunus mume (Japanese apricot). Kaempferide 7-glucoside is found in herbs and spices and fruits. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3,5-dihydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.0 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJQKYCNSLNPXDD-XMHBHJPISA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.962 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 0.955 |
| Synonyms | Mumenin, kaempferide-7-o-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cOC, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferide 7-glucoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Esol | -3.0255112787878793 |
| Inchi | InChI=1S/C22H22O11/c1-30-10-4-2-9(3-5-10)21-19(28)17(26)15-12(24)6-11(7-13(15)32-21)31-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18,20,22-25,27-29H,8H2,1H3/t14-,16-,18+,20-,22-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Boreale (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Chrysanthemum Coronarium (Plant) Rel Props:Reference: - 3. Outgoing r'ship
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FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Reference: - 9. Outgoing r'ship
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FOUND_INto/from Chrysanthemum Sinense (Plant) Rel Props:Reference: - 11. Outgoing r'ship
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FOUND_INto/from Jasminum Chrysanthemum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
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