Saponin G
PubChem CID: 131752826
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| Compound Synonyms | Saponin G, CHEBI:189971, DTXSID601109487, 2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol, 79190-13-9, I(2)-D-Glucopyranoside, (3I(2),16I(2),23R)-20-[(6-deoxy-I+/--L-mannopyranosyl)oxy]-16,23:16,30-diepoxydammar-24-en-3-yl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3C(CCC4C3CCC3C5C(CC6CCCCC6)CCCC56CCC43C6)C2)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OCCOCOCCCCCC6C)C))CCCC6CCCC6COCC5)C6CC)CCO6)C=CC)C)))))OCOCC)CCC6O))O))O))))))))))))))))C)))))C))))))CCC6O))O))O |
| Heavy Atom Count | 55.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Hovenia dulcis (raisin tree). Saponin G is found in fruits. |
| Scaffold Graph Node Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-6-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H68O13 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC3C(CCC4C3CCC3C5C(OC6CCCCO6)CCOC56CC43CO6)C2)OC1 |
| Inchi Key | AIQVSZGMSMEENK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Saponin G, saponin g |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)(C)OC, COC(C)OC |
| Compound Name | Saponin G |
| Exact Mass | 780.466 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 780.466 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 781.0 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C42H68O13/c1-20(2)15-22-16-40(8,55-36-33(49)30(46)28(44)21(3)51-36)34-23-9-10-26-38(6)13-12-27(53-35-32(48)31(47)29(45)24(17-43)52-35)37(4,5)25(38)11-14-39(26,7)41(23)18-42(34,54-22)50-19-41/h15,21-36,43-49H,9-14,16-19H2,1-8H3 |
| Smiles | CC1C(C(C(C(O1)OC2(CC(OC34C2C5CCC6C7(CCC(C(C7CCC6(C5(C3)CO4)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)C=C(C)C)C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hovenia Dulcis (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Tribulus Terrestris (Plant) Rel Props:Reference:ISBN:9788172360818; ISBN:9788185042084