Demissine
PubChem CID: 4486606
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Demissine |
|---|---|
| Topological Polar Surface Area | 320.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 71.0 |
| Description | Alkaloid from Solanum juzepczukii (bitter potato) Lycopersicon pimpinellifolium (currant tomato). Demissine is found in root vegetables, garden tomato, and potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1810.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracosan-7-yl)oxy]oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Class | Steroids and steroid derivatives |
| Xlogp | 0.0 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Steroidal glycosides |
| Molecular Formula | C50H83NO20 |
| Inchi Key | KWRYHKRVKRBBBU-UHFFFAOYSA-N |
| Rotatable Bond Count | 11.0 |
| State | Solid |
| Synonyms | Demissine |
| Compound Name | Demissine |
| Kingdom | Organic compounds |
| Exact Mass | 1017.55 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1017.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1018.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 31.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Inchi | InChI=1S/C50H83NO20/c1-20-5-8-27-21(2)33-28(51(27)15-20)14-26-24-7-6-22-13-23(9-11-49(22,3)25(24)10-12-50(26,33)4)65-46-41(63)38(60)42(32(18-54)68-46)69-48-44(71-47-40(62)37(59)35(57)30(16-52)66-47)43(36(58)31(17-53)67-48)70-45-39(61)34(56)29(55)19-64-45/h20-48,52-63H,5-19H2,1-4H3 |
| Smiles | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Steroidal saponins |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:fooddb_chem_all