gamma-Solanine
PubChem CID: 20841681
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| Compound Synonyms | gamma-Solanine, 511-37-5, UNII-LKD226IDCZ, LKD226IDCZ, .GAMMA.-SOLANINE, beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl, (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,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]oxane-3,4,5-triol, SOLANIDINE 3.BETA.-D-MONOGALACTOSIDE, g-Chaconine, .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.)-SOLANID-5-EN-3-YL, (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(((1S,2S,7S,10R,11S,14S,15R,16S,17R,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)oxane-3,4,5-triol, SOLANIDINE 3BETA-D-MONOGALACTOSIDE, Q27283043 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 103.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5CC6CCCCC6C5CC43)C2)CC1 |
| Np Classifier Class | Steroidal alkaloids |
| Deep Smiles | OC[C@H]O[C@@H]O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6C[C@H][C@@H]5[C@H]C)[C@@H]N5C[C@H]CC6))C))))))))))C))))))))C6))C))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 40.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C4CC4C3CC3CCCCN34)C2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,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]oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H53NO6 |
| Scaffold Graph Node Bond Level | C1=C2CC(OC3CCCCO3)CCC2C2CCC3C(CC4C3CC3CCCCN34)C2C1 |
| Inchi Key | IDGKMGZVTKHZDA-XTTMRYAPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | γ-solanine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO, CO[C@@H](C)OC |
| Compound Name | gamma-Solanine |
| Exact Mass | 559.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 559.387 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 559.8 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C33H53NO6/c1-17-5-8-24-18(2)27-25(34(24)15-17)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)39-31-30(38)29(37)28(36)26(16-35)40-31/h6,17-18,20-31,35-38H,5,7-16H2,1-4H3/t17-,18+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788172361150