IPAD-DB ID | C00552 |
Name | Ginsenoside Rg1 |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 4 2 H 7 2 O 1 4 |
Molecular Weight | 801.0 g/mol |
IUPAC Name | (2R, 3R, 4S, 5S, 6R)-2-[[(3S, 5R, 6S, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-3, 12-dihydroxy-4, 4, 8, 10, 14-pentamethyl-17-[(2S)-6-methyl-2-[(2S, 3R, 4S, 5S, 6R)-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 |
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-/m0/s1 |
InChIKey | YURJSTAIMNSZAE-HHNZYBFYSA-N |
Canonical SMILES | CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(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 |
PubChem CID | 441923 |
DrugBank Accession Number | - |
CAS Registry Number | 22427-39-0 |
Molecular Weight(Computed by SwissADME) | 801.01 |
Hac(Computed by SwissADME) | 56 |
Volume(Computed by ADMETlab 2.0) | 804.076 |
Density(Computed by ADMETlab 2.0) | 0.996 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 17 |
nHet(Computed by ADMETlab 2.0) | 14 |
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) | 21 |
LogS(Computed by ADMETlab 2.0) | -3.168 |
LogD(Computed by ADMETlab 2.0) | 2.523 |
logP(Computed by ADMETlab 2.0) | 2.221 |
TPSA(Computed by SwissADME) | 239.22 |
Hbond Acceptor(Computed by SwissADME) | 14 |
Hbond Donor(Computed by SwissADME) | 10 |
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) | -9.29 |
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 |