Solanine
PubChem CID: 262500
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| Compound Synonyms | alpha-Solanine, SOLANINE, alpha-Solanin, 20562-02-1, a-solanine, (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-Hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17S,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, 2-[5-Hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol, SCHEMBL2380177, CHEMBL1975187, DTXSID90860251, NSC96019, NSC-96019, NCI60_042141, NS00015437, Q373791, solanid-5-en-3-yl 6-deoxyhexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranoside |
|---|---|
| Topological Polar Surface Area | 241.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 61.0 |
| Description | Alkaloid from potato (Solanum tuberosum) and very many other Solanum subspecies (Solanaceae). Responsible for the teratogenicity of sprouting potatoes. alpha-Solanine is found in alcoholic beverages, garden tomato (variety), and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-hydroxy-6-(hydroxymethyl)-2-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-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 | 1.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Molecular Formula | C45H73NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGVSETXHNHBTRK-UHFFFAOYSA-N |
| Fcsp3 | 0.9555555555555556 |
| Logs | -3.268 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.027 |
| Synonyms | a-Solanine, alpha-Solanine, Solanine |
| Substituent Name | Steroidal saponin, Diterpene glycoside, Steroidal alkaloid glycoside, Solanidane skeleton, Oligosaccharide, 22,23-secosolanidane skeleton, Diterpenoid, Steroidal alkaloid, Terpene glycoside, Delta-5-steroid, Alkaloid or derivatives, O-glycosyl compound, Glycosyl compound, Indolizidine, N-alkylpyrrolidine, Piperidine, Oxane, Saccharide, Pyrrolidine, Tertiary aliphatic amine, Tertiary amine, Secondary alcohol, Polyol, 1,2-diol, Oxacycle, Azacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Organonitrogen compound, Amine, Alcohol, Aliphatic heteropolycyclic compound |
| Compound Name | Solanine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 867.498 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 867.498 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 868.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.834340200000003 |
| Inchi | InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3 |
| Smiles | CC1CCC2C(C3C(N2C1)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 |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Cirrhosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Linum Usitatissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Veratrum Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all