IPAD-DB ID | C00089 |
Name | Vitexin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 2 1 H 2 0 O 1 0 |
Molecular Weight | 432.4 g/mol |
IUPAC Name | 5, 7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S, 3R, 4R, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
InChI | InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6, 14, 17-19, 21-25, 27-29H, 7H2/t14-, 17-, 18+, 19-, 21+/m1/s1 |
InChIKey | SGEWCQFRYRRZDC-VPRICQMDSA-N |
Canonical SMILES | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O |
PubChem CID | 5280441 |
DrugBank Accession Number | - |
CAS Registry Number | 3681-93-4 |
Molecular Weight(Computed by SwissADME) | 432.38 |
Hac(Computed by SwissADME) | 31 |
Volume(Computed by ADMETlab 2.0) | 404.357 |
Density(Computed by ADMETlab 2.0) | 1.069 |
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) | 0 |
nRig(Computed by ADMETlab 2.0) | 24 |
Flexibility(Computed by ADMETlab 2.0) | 0.125 |
Stero Centers(Computed by ADMETlab 2.0) | 5 |
LogS(Computed by ADMETlab 2.0) | -3.779 |
LogD(Computed by ADMETlab 2.0) | 0.653 |
logP(Computed by ADMETlab 2.0) | |
TPSA(Computed by SwissADME) | 181.05 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) | -8.79 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 |