IPAD-DB ID | C00418 |
Name | Cyanidin-3-O-glucoside (Cy-3G) |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 1 O 1 1 + |
Molecular Weight | 449.4 g/mol |
IUPAC Name | (2S, 3R, 4S, 5S, 6R)-2-[2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol |
InChI | InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6, 16-19, 21-22, 27-29H, 7H2, (H3-, 23, 24, 25, 26)/p+1/t16-, 17-, 18+, 19-, 21-/m1/s1 |
InChIKey | RKWHWFONKJEUEF-GQUPQBGVSA-O |
Canonical SMILES | C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O |
PubChem CID | 441667 |
DrugBank Accession Number | - |
CAS Registry Number | 47705-70-4 |
Molecular Weight(Computed by SwissADME) | 449.38 |
Hac(Computed by SwissADME) | 32 |
Volume(Computed by ADMETlab 2.0) | 414.465 |
Density(Computed by ADMETlab 2.0) | 1.084 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 11 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 23 |
Flexibility(Computed by ADMETlab 2.0) | 0.174 |
Stero Centers(Computed by ADMETlab 2.0) | 5 |
LogS(Computed by ADMETlab 2.0) | -3.544 |
LogD(Computed by ADMETlab 2.0) | 1.163 |
logP(Computed by ADMETlab 2.0) | 0.007 |
TPSA(Computed by SwissADME) | 193.44 |
Hbond Acceptor(Computed by SwissADME) | 11 |
Hbond Donor(Computed by SwissADME) | 8 |
Rotatable Bonds(Computed by SwissADME) | 4 |
GI Absorption(Computed by SwissADME) | Low |
BBB(blood-brain barrier) Permeant(Computed by SwissADME) | No |
P-gp Substrate(Computed by SwissADME) | No |
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) | -8.94 |
Lipinski(Computed by SwissADME) | 2 |
Ghose(Computed by SwissADME) | 0 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 3 |
Bioavailability Score(Computed by SwissADME) | 0.17 |