Solacauline
PubChem CID: 131750862
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| Compound Synonyms | Solacauline, CHEBI:229945 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 220.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC(CC4CCC5C(CCC6C5CCC5C7CC8CCCCC8C7CC65)C4)CC3)CC2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OCCOCOCCOCCC6O))O))OCCOCCC6O))O))OCCCCC=CCCC6CCCC6CCC5CC)CN5CCCC6))C))))))))))C))))))))C6))C))))))))))))))))CCC6O))O))O |
| Heavy Atom Count | 58.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Description | Alkaloid from potato subspecies Solanum acaule, Solanum punae and Solanum schreiteri (Solanaceae). Solacauline is found in alcoholic beverages and potato. |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC(OC4CCC5C(CCC6C5CCC5C6CC6C5CC5CCCCN56)C4)OC3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[6-[4,5-dihydroxy-6-[(10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl)oxy]oxan-3-yl]oxy-4,5-dihydroxyoxan-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 | 1.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Steroidal glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H69NO14 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCC(OC4CCC(OC5CCCCO5)CO4)CO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 |
| Inchi Key | WNUZFFNCQHQMDD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | Solacauline, solacauline |
| Substituent Name | Steroidal saponin, Steroidal alkaloid glycoside, Solanidane skeleton, Oligosaccharide, 22,23-secosolanidane skeleton, Steroidal alkaloid, 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 |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, COC(C)OC |
| Compound Name | Solacauline |
| Kingdom | Organic compounds |
| Exact Mass | 823.472 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 823.472 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 824.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C43H69NO14/c1-19-5-8-26-20(2)31-27(44(26)15-19)14-25-23-7-6-21-13-22(9-11-42(21,3)24(23)10-12-43(25,31)4)55-39-36(50)33(47)29(17-53-39)57-40-37(51)34(48)30(18-54-40)58-41-38(52)35(49)32(46)28(16-45)56-41/h6,19-20,22-41,45-52H,5,7-18H2,1-4H3 |
| Smiles | CC1CCC2C(C3C(N2C1)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(CO7)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)O)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Steroidal saponins |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150