IPAD-DB ID | C00248 |
Name | Ginkgetin |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 3 2 H 2 2 O 1 0 |
Molecular Weight | 566.5g/mol |
IUPAC Name | 5, 7-dihydroxy-8-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-hydroxyphenyl)chromen-4-one |
InChI | InChI=1S/C32H22O10/c1-39-18-10-20(34)30-23(37)13-27(41-28(30)11-18)16-5-8-25(40-2)19(9-16)29-21(35)12-22(36)31-24(38)14-26(42-32(29)31)15-3-6-17(33)7-4-15/h3-14, 33-36H, 1-2H3 |
InChIKey | AIFCFBUSLAEIBR-UHFFFAOYSA-N |
Canonical SMILES | COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O |
PubChem CID | 5271805 |
DrugBank Accession Number | - |
CAS Registry Number | 481-46-9 |
Molecular Weight(Computed by SwissADME) | 566.51 |
Hac(Computed by SwissADME) | 42 |
Volume(Computed by ADMETlab 2.0) | 556.408 |
Density(Computed by ADMETlab 2.0) | 1.017 |
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) | 0.139 |
Stero Centers(Computed by ADMETlab 2.0) | 0 |
LogS(Computed by ADMETlab 2.0) | -4.563 |
LogD(Computed by ADMETlab 2.0) | 2.501 |
logP(Computed by ADMETlab 2.0) | 5.74 |
TPSA(Computed by SwissADME) | 159.80 Ų |
Hbond Acceptor(Computed by SwissADME) | 10 |
Hbond Donor(Computed by SwissADME) | 4 |
Rotatable Bonds(Computed by SwissADME) | 5 |
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) | -5.72 cm/s |
Lipinski(Computed by SwissADME) | Yes, 1 violation: MW>500 |
Ghose(Computed by SwissADME) | No, 3 violations: MW>480, WLOGP>5.6, MR>130 |
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: XLOGP3>5, TPSA>150 |
Bioavailability Score(Computed by SwissADME) | 0.55 |