IPAD-DB ID | C00234 |
Name | Kuwanon G |
Category | Natural compounds |
2D Structure |
|
3D Structure | |
Molecular Formula | C 4 0 H 3 6 O 1 1 |
Molecular Weight | 692.7g/mol |
IUPAC Name | 8-[(1S, 5R, 6S)-6-(2, 4-dihydroxybenzoyl)-5-(2, 4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2, 4-dihydroxyphenyl)-5, 7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one |
InChI | InChI=1S/C40H36O11/c1-18(2)4-8-26-38(50)36-33(48)17-32(47)35(40(36)51-39(26)25-11-7-22(43)16-31(25)46)28-13-19(3)12-27(23-9-5-20(41)14-29(23)44)34(28)37(49)24-10-6-21(42)15-30(24)45/h4-7, 9-11, 13-17, 27-28, 34, 41-48H, 8, 12H2, 1-3H3/t27-, 28-, 34-/m0/s1 |
InChIKey | APPXYONGBIXGRO-AIQWNVMPSA-N |
Canonical SMILES | CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O |
PubChem CID | 5281667 |
DrugBank Accession Number | - |
CAS Registry Number | 75629-19-5 |
Molecular Weight(Computed by SwissADME) | 692.71 |
Hac(Computed by SwissADME) | 51 |
Volume(Computed by ADMETlab 2.0) | 700.93 |
Density(Computed by ADMETlab 2.0) | 0.988 |
nRing(Computed by ADMETlab 2.0) | 6 |
MaxRing(Computed by ADMETlab 2.0) | 10 |
nHet(Computed by ADMETlab 2.0) | 11 |
fChar(Computed by ADMETlab 2.0) | 0 |
nRig(Computed by ADMETlab 2.0) | 38 |
Flexibility(Computed by ADMETlab 2.0) | 0.184 |
Stero Centers(Computed by ADMETlab 2.0) | 3 |
LogS(Computed by ADMETlab 2.0) | -3.358 |
LogD(Computed by ADMETlab 2.0) | 3.273 |
logP(Computed by ADMETlab 2.0) | 7.33 |
TPSA(Computed by SwissADME) | 209.12 Ų |
Hbond Acceptor(Computed by SwissADME) | 11 |
Hbond Donor(Computed by SwissADME) | 8 |
Rotatable Bonds(Computed by SwissADME) | 7 |
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) | -5.34 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>5.6, MR>130, #atoms>70 |
Veber(Computed by SwissADME) | No, 1 violation: TPSA>140 |
Egan(Computed by SwissADME) | No, 2 violations: WLOGP>5.88, TPSA>131.6 |
Muegge(Computed by SwissADME) | No, 5 violations: MW>600, XLOGP3>5, TPSA>150, H-acc>10, H-don>5 |
Bioavailability Score(Computed by SwissADME) | 0.17 |