IPAD-DB ID | C00433 |
Name | Cyanidin-3-O-rhamnoside |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 1 O 1 0 + |
Molecular Weight | 433.4g/mol |
IUPAC Name | (2S, 3R, 4R, 5R, 6S)-2-[2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxychromenylium-3-yl]oxy-6-methyloxane-3, 4, 5-triol |
InChI | InChI=1S/C21H20O10/c1-8-17(26)18(27)19(28)21(29-8)31-16-7-11-13(24)5-10(22)6-15(11)30-20(16)9-2-3-12(23)14(25)4-9/h2-8, 17-19, 21, 26-28H, 1H3, (H3-, 22, 23, 24, 25)/p+1/t8-, 17-, 18+, 19+, 21-/m0/s1 |
InChIKey | USWXMMRFOWNEOR-VWLKIGRWSA-O |
Canonical SMILES | CC1C(C(C(C(O1)OC2=CC3=C(C=C(C=C3[O+]=C2C4=CC(=C(C=C4)O)O)O)O)O)O)O |
PubChem CID | 11464648 |
DrugBank Accession Number | - |
CAS Registry Number | - |
Molecular Weight(Computed by SwissADME) | 433.39 |
Hac(Computed by SwissADME) | 31 |
Volume(Computed by ADMETlab 2.0) | 405.675 |
Density(Computed by ADMETlab 2.0) | 1.068 |
nRing(Computed by ADMETlab 2.0) | 4 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 10 |
fChar(Computed by ADMETlab 2.0) | 1 |
nRig(Computed by ADMETlab 2.0) | 23 |
Flexibility(Computed by ADMETlab 2.0) | 0.13 |
Stero Centers(Computed by ADMETlab 2.0) | 5 |
LogS(Computed by ADMETlab 2.0) | -3.806 |
LogD(Computed by ADMETlab 2.0) | 2.245 |
logP(Computed by ADMETlab 2.0) | 1.41 |
TPSA(Computed by SwissADME) | 173.21 Ų |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 7 |
Rotatable Bonds(Computed by SwissADME) | 3 |
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) | -9.32 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: NHorOH>5 |
Ghose(Computed by SwissADME) | Yes |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 2 violations: TPSA>150, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.55 |