Basic information about inhibitors

IPAD-DB ID	C00539
Name	Vitisin C
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 6 H 4 2 O 1 2
Molecular Weight	906.9g/mol
IUPAC Name	5-[(2S, 3S)-4-[(E)-2-[(2R, 3S)-3-[(2S, 3S)-3-(3, 5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2, 3-dihydro-1-benzofuran-4-yl]-2-(4-hydroxyphenyl)-2, 3-dihydro-1-benzofuran-5-yl]ethenyl]-6-hydroxy-2-(4-hydroxyphenyl)-2, 3-dihydro-1-benzofuran-3-yl]benzene-1, 3-diol
InChI	InChI=1S/C56H42O12/c57-35-10-4-29(5-11-35)54-50(33-19-38(60)23-39(61)20-33)49-32(18-42(64)26-47(49)67-54)3-1-28-2-16-46-44(17-28)52(56(66-46)31-8-14-37(59)15-9-31)45-25-43(65)27-48-53(45)51(34-21-40(62)24-41(63)22-34)55(68-48)30-6-12-36(58)13-7-30/h1-27, 50-52, 54-65H/b3-1+/t50-, 51-, 52+, 54+, 55+, 56-/m0/s1
InChIKey	WZKKRZSJTLGPHH-WHSOPTDBSA-N
Canonical SMILES	C1=CC(=CC=C1C2C(C3=C(C=C(C=C3O2)O)C=CC4=CC5=C(C=C4)OC(C5C6=C7C(C(OC7=CC(=C6)O)C8=CC=C(C=C8)O)C9=CC(=CC(=C9)O)O)C1=CC=C(C=C1)O)C1=CC(=CC(=C1)O)O)O
PubChem CID	16145527
DrugBank Accession Number	-
CAS Registry Number	180580-73-8

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	32 ± 9%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	906.93
Hac(Computed by SwissADME)	68
Volume(Computed by ADMETlab 2.0)	922.582
Density(Computed by ADMETlab 2.0)	0.982
nRing(Computed by ADMETlab 2.0)	11
MaxRing(Computed by ADMETlab 2.0)	9
nHet(Computed by ADMETlab 2.0)	12
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	61
Flexibility(Computed by ADMETlab 2.0)	0.131
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-2.268
LogD(Computed by ADMETlab 2.0)	4.225

ADMET properties

logP(Computed by ADMETlab 2.0)	11
TPSA(Computed by SwissADME)	209.76 Ų
Hbond Acceptor(Computed by SwissADME)	12
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	8

Pharmacokinetics

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)	-4.76 cm/s

Druglikeness

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, 6 violations: MW>600, XLOGP3>5, TPSA>150, #rings>7, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17