IPAD-DB ID | C00419 |
Name | Cyanidin 3, 5-diglucoside |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 7 H 3 1 O 1 6 + |
Molecular Weight | 611.5 g/mol |
IUPAC Name | (2S, 4S, 5S)-2-[2-(3, 4-dihydroxyphenyl)-7-hydroxy-3-[(2S, 5S)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol |
InChI | InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6, 17-24, 26-29, 33-38H, 7-8H2, (H2-, 30, 31, 32)/p+1/t17?, 18?, 19-, 20-, 21+, 22?, 23?, 24?, 26-, 27-/m1/s1 |
InChIKey | RDFLLVCQYHQOBU-DHXMCCLBSA-O |
Canonical SMILES | C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O |
PubChem CID | 44256718 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 611.53 |
Hac(Computed by SwissADME) | 43 |
Volume(Computed by ADMETlab 2.0) | 553.636 |
Density(Computed by ADMETlab 2.0) | 1.104 |
nRing(Computed by ADMETlab 2.0) | 5 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 16 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 29 |
Flexibility(Computed by ADMETlab 2.0) | 0.241 |
Stero Centers(Computed by ADMETlab 2.0) | 10 |
LogS(Computed by ADMETlab 2.0) | -2.702 |
LogD(Computed by ADMETlab 2.0) | 0.414 |
logP(Computed by ADMETlab 2.0) | -1.2 |
TPSA(Computed by SwissADME) | 272.59 |
Hbond Acceptor(Computed by SwissADME) | 16 |
Hbond Donor(Computed by SwissADME) | 11 |
Rotatable Bonds(Computed by SwissADME) | 7 |
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) | -12.05 |
Lipinski(Computed by SwissADME) | 3 |
Ghose(Computed by SwissADME) | 4 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 5 |
Bioavailability Score(Computed by SwissADME) | 0.17 |