Cynarotrioside
PubChem CID: 73829963
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| Compound Synonyms | Cynarotrioside, Luteolin 4'-glucoside 7-rutinoside, 5-hydroxy-2-(3-hydroxy-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)-7-(3,4,5-trihydroxy-6-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-4-one, 5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 324.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OCCOCOcccccc6O)))cocccOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))ccc6c=O)c%10)))O)))))))))))))CCC6O))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Cynara scolymus (artichoke). Cynarotrioside is found in globe artichoke and green vegetables. |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1270.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-2-[3-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-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 | -2.9 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O20 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12 |
| Inchi Key | GTKBXDKMEHYUSU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | Cynarotrioside, Luteolin 4'-glucoside 7-rutinoside, Luteolin 7-rutinoside-4'-glucoside, cynarotrioside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC(C)OC, coc |
| Compound Name | Cynarotrioside |
| Kingdom | Organic compounds |
| Exact Mass | 756.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 756.211 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 756.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O20/c1-10-22(38)25(41)28(44)31(48-10)47-9-20-24(40)27(43)29(45)32(53-20)49-12-5-14(36)21-15(37)7-17(50-18(21)6-12)11-2-3-16(13(35)4-11)51-33-30(46)26(42)23(39)19(8-34)52-33/h2-7,10,19-20,22-36,38-46H,8-9H2,1H3 |
| Smiles | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O)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 Cynara Scolymus (Plant) Rel Props:Source_db:fooddb_chem_all