Chrysoeriol 7-rutinoside
PubChem CID: 14374725
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| Compound Synonyms | Chrysoeriol 7-rutinoside, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one, 32061-83-9, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, CHEBI:176222 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 234.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6O))))ccc=O)cco6)cccc6O)))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O |
| Heavy Atom Count | 43.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Matricaria chamomilla (German chamomile). Chrysoeriol 7-rutinoside is found in german camomile and herbs and spices. |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 995.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O15 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Inchi Key | FVWCQCCVDNGNPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | Chrysoeriol 7-rutinoside, Luteolin 3'-methyl ether 7-rutinoside, chrysoeriol 7-rutinoside, chrysoeriol-7-rutinoside |
| Substituent Name | Flavonoid-7-o-glycoside, Methoxyflavonoid skeleton, 3p-methoxyflavonoid-skeleton, Hydroxyflavonoid, Flavone, 5-hydroxyflavonoid, 4'-hydroxyflavonoid, O-glycosyl compound, Glycosyl compound, Disaccharide, Chromone, 1-benzopyran, Methoxyphenol, Benzopyran, Methoxybenzene, Phenol ether, Anisole, Pyranone, Phenol, Alkyl aryl ether, Benzenoid, Pyran, Oxane, Saccharide, Monocyclic benzene moiety, Heteroaromatic compound, Vinylogous acid, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC, cOC(C)OC, coc |
| Compound Name | Chrysoeriol 7-rutinoside |
| Kingdom | Organic compounds |
| Exact Mass | 608.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.174 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 608.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-8,10,19,21-30,32-37H,9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O |
| 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 Crotalaria Pallida (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:ISBN:9788172361792 - 3. Outgoing r'ship
FOUND_INto/from Matricaria Chamomilla (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Setaria Italica (Plant) Rel Props:Reference:ISBN:9788185042145