Scammonin VIII
PubChem CID: 6450151
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| Compound Synonyms | Scammonin viii, 145042-06-4, [30-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate, (S)-11-((O-(E)-4-O-(2-Methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)hexadecanoic acid intramol, 1,3'''-ester, Hexadecanoic acid, 11-((O-(E)-4-O-(2-methyl-1-oxo-2-butenyl)-beta-D-glucopyranosyl-(1-4)-O-(S)-6-deoxy-2-O-(2-methyl-1-oxobutyl)-alpha-L-mannopyranosyl-(1-2)-O-beta-D-glucopyranosyl-(1-2)-6-deoxy-beta-D-glucopyranosyl)oxy)-, intramol, 1,3'''-ester, (S)-, (2R,3R,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-(((1R,3R,4S,5R,6R,8S,10S,11R,12R,13R,15S,17S,29S,30S,31R,33S)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-(((2R)-2-methylbutanoyl)oxy)-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo(27.3.1.0,.0,)tritriacontan-30-yl)oxy)oxan-4-yl (2E)-2-methylbut-2-enoic acid, (2R,3R,4S,5R,6S)-3,5-Dihydroxy-2-(hydroxymethyl)-6-{[(1R,3R,4S,5R,6R,8S,10S,11R,12R,13R,15S,17S,29S,30S,31R,33S)-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-33-{[(2R)-2-methylbutanoyl]oxy}-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.0,.0,]tritriacontan-30-yl]oxy}oxan-4-yl (2E)-2-methylbut-2-enoic acid, (30-(3,4-dihydroxy-6-(hydroxymethyl)-5-((E)-2-methylbut-2-enoyl)oxyoxan-2-yl)oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo(27.3.1.03,8.010,15)tritriacontan-33-yl) 2-methylbutanoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCCCCCCCCC2CCCCC2CC2CCCCC2CC2CCC(CC3CCCCC3)C(C1)C2 |
| Np Classifier Class | Resin glycosides |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)OCCCOCCOCCO%22)OCC)CC6O))O)))))))OCCO))CC6O))O)))))))OCC)C6OCOCCO))CCC6O))O))OC=O)/C=C/C))/C)))))))))))))OC=O)CCC))C |
| Heavy Atom Count | 72.0 |
| Classyfire Class | Saccharolipids |
| Scaffold Graph Node Level | OC1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [30-[3,4-dihydroxy-6-(hydroxymethyl)-5-[(E)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-4,5,11,12-tetrahydroxy-6-(hydroxymethyl)-13,31-dimethyl-27-oxo-17-pentyl-2,7,9,14,16,28,32-heptaoxatetracyclo[27.3.1.03,8.010,15]tritriacontan-33-yl] 2-methylbutanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C50H84O22 |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCOC2OCCCC2OC2OCCCC2OC2CC(O1)C(OC1CCCCO1)CO2 |
| Inchi Key | ATAAFPJNNNHRBG-YCPBAFNGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | scammonin 8, scammonin viii |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CO, COC(C)=O, COC(C)OC |
| Compound Name | Scammonin VIII |
| Exact Mass | 1036.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1036.55 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1037.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C50H84O22/c1-8-11-17-20-29-21-18-15-13-12-14-16-19-22-32(53)67-43-39(70-47-38(59)37(58)40(31(24-52)66-47)68-45(60)25(4)9-2)28(7)63-50(44(43)69-46(61)26(5)10-3)72-42-36(57)34(55)30(23-51)65-49(42)71-41-35(56)33(54)27(6)62-48(41)64-29/h9,26-31,33-44,47-52,54-59H,8,10-24H2,1-7H3/b25-9+ |
| Smiles | CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(C(C(OC3OC4C(C(C(OC4O1)C)O)O)CO)O)O)C)OC5C(C(C(C(O5)CO)OC(=O)/C(=C/C)/C)O)O |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Convolvulus Scammonia (Plant) Rel Props:Reference:ISBN:9788172362133; ISBN:9788185042145