Ginsenoside-rgl
PubChem CID: 24728657
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| Compound Synonyms | ginsenoside-rgl |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCC3C2CCC2C4CCCCC4C(CC4CCCCC4)CC32)CC1 |
| Np Classifier Class | Dammarane and Protostane triterpenoids |
| Deep Smiles | OCCOCO[C@H]C[C@]C)[C@@H][C@@][C@@H]6CC)C)[C@@H]O)CC6)))))C))C[C@H][C@H][C@@]6C)CCC5[C@@]OCOCCO))CCC6O))O))O))))))CCC=CC)C)))))C)))))))O))))))))CCC6O))O))O |
| Heavy Atom Count | 56.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 |
| Classyfire Subclass | Terpene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1410.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C42H72O14 |
| Scaffold Graph Node Bond Level | C1CCC(OCC2CCC3C2CCC2C4CCCCC4C(OC4CCCCO4)CC32)OC1 |
| Inchi Key | YURJSTAIMNSZAE-HNDVUBSUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | ginsenoside rgl |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, COC(C)OC |
| Compound Name | Ginsenoside-rgl |
| Exact Mass | 800.492 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.492 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 801.0 |
| 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/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h10,21-37,43-52H,9,11-19H2,1-8H3/t21?,22-,23+,24?,25?,26-,27+,28+,29?,30?,31?,32?,33?,34?,35+,36?,37?,39-,40-,41-,42+/m1/s1 |
| Smiles | CC(=CCC[C@@](C)(C1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C |
| 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 Panax Ginseng (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Panax Pseudoginseng (Plant) Rel Props:Reference:ISBN:9788185042145