IPAD-DB ID | C00001 |
Name | Bilobetin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 1 H 2 0 O 1 0 |
Molecular Weight | 552.5g/mol |
IUPAC Name | 8-[5-(5, 7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5, 7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
InChI | InChI=1S/C31H20O10/c1-39-24-7-4-15(26-12-22(37)29-19(34)9-17(33)10-27(29)40-26)8-18(24)28-20(35)11-21(36)30-23(38)13-25(41-31(28)30)14-2-5-16(32)6-3-14/h2-13, 32-36H, 1H3 |
InChIKey | IWEIJEPIYMAGTH-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
PubChem CID | 5315459 |
DrugBank Accession Number | - |
CAS Registry Number | 521-32-4 |
Molecular Weight(Computed by SwissADME) | 552.48 |
Hac(Computed by SwissADME) | 41 |
Volume(Computed by ADMETlab 2.0) | 539.112 |
Density(Computed by ADMETlab 2.0) | 1.024 |
nRing(Computed by ADMETlab 2.0) | 6 |
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) | 36 |
Flexibility(Computed by ADMETlab 2.0) | 0.111 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.59 |
LogD(Computed by ADMETlab 2.0) | 2.429 |
logP(Computed by ADMETlab 2.0) | 5.44 |
TPSA(Computed by SwissADME) | 170.8 |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 5 |
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) | Yes |
CYP2D6 Inhibitor(Computed by SwissADME) | No |
CYP3A4 Inhibitor(Computed by SwissADME) | No |
log Kp(Skin Permeation)(Computed by SwissADME) | -5.86 |
Lipinski(Computed by SwissADME) | 1 |
Ghose(Computed by SwissADME) | 2 |
Veber(Computed by SwissADME) | 1 |
Egan(Computed by SwissADME) | 1 |
Muegge(Computed by SwissADME) | 2 |
Bioavailability Score(Computed by SwissADME) | 0.55 |