alpha-Solasonine
PubChem CID: 537159
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| Compound Synonyms | Solasonine, Solasonin, alpha-Solasonine, Tomatine solaradixine, .alpha.-Solasonine, Solasodine base + O-Hex-Hex-dHex, .beta.-D-Galactopyranoside, (3.beta.,22.alpha.,25R)-spirosol-5-en-3-yl O-6-deoxy-.alpha.-L-mannopyranosyl-(12)-O-[.beta.-D-glucopyranosyl-(13)]-, BCP18606, Spirosol-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)-3-O-hexopyranosylhexopyranoside #, 2-[5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 259.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Description | Solasonine, also known as alpha-solamargine or alpha-solamarine, (3beta,22alpha,25r)-isomer, 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. Solasonine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Solasonine can be found in eggplant, which makes solasonine a potential biomarker for the consumption of this food product. Solasonine is a poisonous chemical compound. It is a glycoside of solasodine. Solasonine occurs in plants of the Solanaceae family. Solasonine was one component of the unsuccessful experimental cancer drug candidate Coramsine . |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Class | Steroids and steroid derivatives |
| Xlogp | 1.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C45H73NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCTMYNGDIBTNSK-UHFFFAOYSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -2.502 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.387 |
| Synonyms | alpha-solamarine, (3beta,22alpha,25R)-isomer, Alpha-solasonine, Solasodamine, Solasonin, Solasonine, Solasonine, tomatine solaradixine, Tomatine solaradixine, alpha-Solamarine, alpha-Solasonine, alpha-Solamarine, (3beta,22alpha,25R)-isomer, alpha-Solamargine |
| Compound Name | alpha-Solasonine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 883.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 883.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 884.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -5.492534000000003 |
| Inchi | InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients