Bioside
PubChem CID: 3084119
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| Compound Synonyms | Bioside, 12634-05-8, DTXSID30925510, 3,6-Dihydroxy-4a,6a,7-trimethyloctadecahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-oxan]-2-yl 4-O-hexopyranosylhexopyranoside |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 237.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CC7(CCCCC7)CC6CC45)C3)CC2)CC1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@@H]CCCCCC[C@]6C[C@H]%10O)))C))C[C@@H][C@]C6CCC5[C@@H][C@]O5)CCCCO6))))))C))))))C))O)))))))))))[C@@H][C@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O))O |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Bioside is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Bioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Bioside can be found in horseradish, which makes bioside a potential biomarker for the consumption of this food product. The joining of simple sugars into a double sugar happens by a condensation reaction, which involves the elimination of a water molecule from the functional groups only. Breaking apart a double sugar into its two simple sugars is accomplished by hydrolysis with the help of a type of enzyme called a disaccharidase. As building the larger sugar ejects a water molecule, breaking it down consumes a water molecule. These reactions are vital in metabolism. Each disaccharide is broken down with the help of a corresponding disaccharidase (sucrase, lactase, and maltase) . |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1310.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[(6R,7S,9S,10S,13S,15R,16R)-10,15-dihydroxy-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Class | Steroids and steroid derivatives |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H62O15 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CC7(CCCCO7)OC6CC45)C3)OC2)OC1 |
| Inchi Key | MTZLHTRAIKFJLJ-PYUCPRTRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Bayogenin 3-O-cellobioside, bioside |
| Esol Class | Moderately soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@](C)(C)OC |
| Compound Name | Bioside |
| Kingdom | Organic compounds |
| Exact Mass | 758.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 758.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 758.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 23.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C38H62O15/c1-16-27-23(53-38(16)8-4-5-9-48-38)11-20-18-7-6-17-10-22(21(41)13-36(17,2)19(18)12-26(42)37(20,27)3)49-34-32(47)30(45)33(25(15-40)51-34)52-35-31(46)29(44)28(43)24(14-39)50-35/h16-35,39-47H,4-15H2,1-3H3/t16-,17?,18?,19?,20?,21+,22+,23?,24+,25+,26-,27?,28+,29-,30+,31+,32+,33-,34+,35-,36-,37+,38+/m0/s1 |
| Smiles | C[C@H]1C2C(CC3[C@@]2([C@H](CC4C3CCC5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)O[C@]18CCCCO8 |
| 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 Armoracia Rusticana (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9788172360481 - 3. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/13839912