25(S)-Ruscogenin 1-O-alpha-L-rhamnopyranosyl-(1-->2)-beta-D-xylopyranoside
PubChem CID: 3509806
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| Compound Synonyms | 25(S)-Ruscogenin 1-O-alpha-L-rhamnopyranosyl-(1-->2)-beta-D-xylopyranoside, 125225-63-0, Alliospiroside A, Spirostane -2H, + 1O, O-Pen-dHex |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 50.0 |
| Description | Alliospiroside a 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. Alliospiroside a is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Alliospiroside a can be found in garden onion, which makes alliospiroside a a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[4,5-dihydroxy-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 2.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C38H60O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKHJNNFXCKTDBG-UHFFFAOYSA-N |
| Fcsp3 | 0.9473684210526316 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 25(S)-Ruscogenin 1-O-alpha-L-rhamnopyranosyl-(1-->2)-beta-D-xylopyranoside |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 708.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 708.408 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 708.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.275193199999998 |
| Inchi | InChI=1S/C38H60O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,17-19,21-35,39-44H,7-16H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all