IPAD-DB ID | C00572 |
Name | Rutin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 7 H 3 0 O 1 6 |
Molecular Weight | 610.5 g/mol |
IUPAC Name | 2-(3, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2R, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
InChI | InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6, 8, 15, 17-18, 20-23, 26-33, 35-38H, 7H2, 1H3/t8-, 15+, 17-, 18+, 20+, 21-, 22+, 23+, 26+, 27-/m0/s1 |
InChIKey | IKGXIBQEEMLURG-NVPNHPEKSA-N |
Canonical SMILES | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O |
PubChem CID | 5280805 |
DrugBank Accession Number | DB01698 |
CAS Registry Number | 153-18-4, 250249-75-3, 207671-50-9, 1340-08-5 |
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) | 610.52 |
Hac(Computed by SwissADME) | 43 |
Volume(Computed by ADMETlab 2.0) | 552.318 |
Density(Computed by ADMETlab 2.0) | 1.105 |
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) | 0 |
nRig(Computed by ADMETlab 2.0) | 30 |
Flexibility(Computed by ADMETlab 2.0) | 0.2 |
Stero Centers(Computed by ADMETlab 2.0) | 10 |
LogS(Computed by ADMETlab 2.0) | -3.928 |
LogD(Computed by ADMETlab 2.0) | 0.695 |
logP(Computed by ADMETlab 2.0) | -1.69 |
TPSA(Computed by SwissADME) | 269.43 Ų |
Hbond Acceptor(Computed by SwissADME) | 16 |
Hbond Donor(Computed by SwissADME) | 10 |
Rotatable Bonds(Computed by SwissADME) | 6 |
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) | -10.26 cm/s |
Lipinski(Computed by SwissADME) | No, 3 violations: MW>500, NorO>10, NHorOH>5 |
Ghose(Computed by SwissADME) | No, 4 violations: MW>480, WLOGP<-0.4, MR>130, #atoms>70 |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 1 violation: TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.17 |