Quinoside A
PubChem CID: 15625674
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| Compound Synonyms | Quinoside A |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)C(CCC5CCCCC5)C4CCC3C1CC2 |
| Np Classifier Class | Oleanane triterpenoids |
| Deep Smiles | OCCOCOCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)OCOCCCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))))))))))C)))))C))))OCOCCO))CCC6O))O))O))))))))))CCC6O))O))O |
| Heavy Atom Count | 76.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Chenopodium quinoa (quinoa). Quinoside A is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)C(COC5CCCCO5)C4CCC3C1CC2 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] 2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C53H86O23 |
| Scaffold Graph Node Bond Level | O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C(CCC4C(COC5CCCCO5)C(OC5CCCCO5)CCC43)C1CC2 |
| Inchi Key | UCOFFSFKNNIOHI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | Quinoside A, 3,5-Dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl 2,2,6a,6b,9,12a-hexamethyl-10-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, quinoside a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O |
| Compound Name | Quinoside A |
| Kingdom | Organic compounds |
| Exact Mass | 1090.56 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1090.56 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1091.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3 |
| Smiles | CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)COC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpene saponins |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Quinoa (Plant) Rel Props:Reference:ISBN:9788185042145