| IPAD-DB ID | C00634 |
| Name | Ginsenoside Rg3 |
| Category | Natural compounds |
| 2D Structure |
|
| 3D Structure | |
| Molecular Formula | C 4 2 H 7 2 O 1 3 |
| Molecular Weight | 785.0g/mol |
| IUPAC Name | (2S, 3R, 4S, 5S, 6R)-2-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-2-[[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-12-hydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4, 4, 8, 10, 14-pentamethyl-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol |
| InChI | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8, 51)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3, 4)26(39)12-17-40(27, 41)6)54-37-35(33(49)31(47)25(20-44)53-37)55-36-34(50)32(48)30(46)24(19-43)52-36/h10, 22-37, 43-51H, 9, 11-20H2, 1-8H3/t22-, 23+, 24+, 25+, 26-, 27+, 28-, 29-, 30+, 31+, 32-, 33-, 34+, 35+, 36-, 37-, 39-, 40+, 41+, 42-/m0/s1 |
| InChIKey | RWXIFXNRCLMQCD-JBVRGBGGSA-N |
| Canonical SMILES | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)O)C |
| PubChem CID | 9918693 |
| DrugBank Accession Number | - |
| CAS Registry Number | 14197-60-5 |
| Ki | - |
| EC50 | - |
| IC50 | - |
| Inhibition | - |
| Toxicity | - |
| ROS(reactive oxygen species) | - |
| Metal Chelating | - |
| BBB(blood-brain barrier) | - |
| Target Protein | Aβ |
| Effects | - |
| Research Models | - |
| Main Source | - |
| Ref. Link |
| Molecular Weight(Computed by SwissADME) | 785.01 |
| Hac(Computed by SwissADME) | 55 |
| Volume(Computed by ADMETlab 2.0) | 795.286 |
| Density(Computed by ADMETlab 2.0) | 0.986 |
| nRing(Computed by ADMETlab 2.0) | 6 |
| MaxRing(Computed by ADMETlab 2.0) | 17 |
| nHet(Computed by ADMETlab 2.0) | 13 |
| fChar(Computed by ADMETlab 2.0) | 0 |
| nRig(Computed by ADMETlab 2.0) | 33 |
| Flexibility(Computed by ADMETlab 2.0) | 0.303 |
| Stero Centers(Computed by ADMETlab 2.0) | 20 |
| LogS(Computed by ADMETlab 2.0) | -3.429 |
| LogD(Computed by ADMETlab 2.0) | 3.094 |
| logP(Computed by ADMETlab 2.0) | 3.116 |
| TPSA(Computed by SwissADME) | 218.99 |
| Hbond Acceptor(Computed by SwissADME) | 13 |
| Hbond Donor(Computed by SwissADME) | 9 |
| Rotatable Bonds(Computed by SwissADME) |
| GI Absorption(Computed by SwissADME) | Low |
| BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
| P-gp Substrate(Computed by SwissADME) | Yes |
| CYP1A2 Inhibitor(Computed by SwissADME) | No |
| CYP2C19 Inhibitor(Computed by SwissADME) | No |
| CYP2C9 Inhibitor(Computed by SwissADME) | No |
| CYP2D6 Inhibitor(Computed by SwissADME) | No |
| CYP3A4 Inhibitor(Computed by SwissADME) | No |
| log Kp(Skin Permeation)(Computed by SwissADME) | -8.24 |
| Lipinski(Computed by SwissADME) | 3 |
| Ghose(Computed by SwissADME) | 3 |
| Veber(Computed by SwissADME) | 1 |
| Egan(Computed by SwissADME) | 1 |
| Muegge(Computed by SwissADME) | 4 |
| Bioavailability Score(Computed by SwissADME) | 0.17 |