Alliofuroside A
PubChem CID: 4979367
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| Compound Synonyms | Furostane base -2H + 1O, O-Hex, O-Pen-dHex, Alliofuroside A, CHEBI:184050, 2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCCCC2CC3CC4C(CCC5C4CCC4CCCC(CC6CCCCC6CC6CCCCC6)C45)C3C2)CC1 |
| Np Classifier Class | Furostane steroids |
| Deep Smiles | OCCOCOCCCCCO)OCCC5C))CCC5)CCC=CCC6CC%10)))C)CCCC6)O)))OCOCCCC6OCOCC)CCC6O))O))O)))))))O))O)))))))))))))C))))))))C))))CCC6O))O))O |
| Heavy Atom Count | 62.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Constituent of Allium cepa (onion). Alliofuroside A is found in garden onion and onion-family vegetables. |
| Scaffold Graph Node Level | C(CCC1CC2C(CC3C2CCC2C3CCC3CCCC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[[6,16-dihydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-14-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H72O18 |
| Scaffold Graph Node Bond Level | C1=C2CCCC(OC3OCCCC3OC3CCCCO3)C2C2CCC3C4CC(CCCCOC5CCCCO5)OC4CC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWYCRLFVQVFKPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9545454545454546 |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | Alliofuroside A, alliofuroside a, alliofuroside abetabetaalpha |
| Substituent Name | Steroidal saponin, Furostane-skeleton, 22-hydroxysteroid, Hydroxysteroid, 3-hydroxysteroid, 3-hydroxy-delta-5-steroid, Fatty acyl glycoside of mono- or disaccharide, Fatty acyl glycoside, Delta-5-steroid, Alkyl glycoside, O-glycosyl compound, Glycosyl compound, Disaccharide, Fatty acyl, Oxane, Saccharide, Oxolane, Cyclic alcohol, Secondary alcohol, Polyol, Hemiacetal, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)O, COC(C)OC |
| Compound Name | Alliofuroside A |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 888.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 888.472 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 889.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -4.298460400000001 |
| Inchi | InChI=1S/C44H72O18/c1-18(16-56-39-36(53)35(52)33(50)28(15-45)59-39)8-11-44(55)19(2)30-27(62-44)14-25-23-7-6-21-12-22(46)13-29(43(21,5)24(23)9-10-42(25,30)4)60-41-38(32(49)26(47)17-57-41)61-40-37(54)34(51)31(48)20(3)58-40/h6,18-20,22-41,45-55H,7-17H2,1-5H3 |
| Smiles | CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC1(CCC(C)COC8C(C(C(C(O8)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all