Basic information about inhibitors

IPAD-DB ID	C00143
Name	Lycopic acids B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	-
Molecular Weight	-
IUPAC Name	(R)-2-(((2R, 3R)-7-((E)-3-((R)-1-carboxy-2-(3, 4-dihydroxyphenyl)ethoxy)-3-oxoprop-1-en-1-yl)-3-(3, 4-dihydroxyphenyl)-2, 3-dihydrobenzo[b][1, 4]dioxine-2-carbonyl)oxy)-3-(3, 4-dihydroxyphenyl)propanoic acid
InChI	InChI=1S/C36H30O16/c37-21-6-1-18(11-24(21)40)14-29(34(44)45)49-31(43)10-4-17-3-9-27-28(13-17)51-33(32(50-27)20-5-8-23(39)26(42)16-20)36(48)52-30(35(46)47)15-19-2-7-22(38)25(41)12-19/h1-13, 16, 29-30, 32-33, 37-42H, 14-15H2, (H, 44, 45)(H, 46, 47)/b10-4+/t29-, 30-, 32-, 33-/m1/s1
InChIKey	MJKIULPREOUSIK-PNQPAMRJSA-N
Canonical SMILES	OC1=CC=C([C@@H]2[C@@H](OC3=C(C=CC(/C=C/C(O[C@@H](C(O)=O)CC4=CC=C(O)C(O)=C4)=O)=C3)O2)C(O[C@H](CC5=CC=C(O)C(O)=C5)C(O)=O)=O)C=C1O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	2.86μM(Aβ42), 0.023 µM(hIAPP)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	Exhibited high antioxidant activity at a concentration of 50 μM
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	-
Main Source	From Lycopus lucidus phenylpropanoids
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	718.61
Hac(Computed by SwissADME)	52
Volume(Computed by ADMETlab 2.0)	684.253
Density(Computed by ADMETlab 2.0)	1.05
nRing(Computed by ADMETlab 2.0)	5
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	16
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	34
Flexibility(Computed by ADMETlab 2.0)	0.412
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-4.604
LogD(Computed by ADMETlab 2.0)	1.695

ADMET properties

logP(Computed by ADMETlab 2.0)	3.29
TPSA(Computed by SwissADME)	267.04 Ų
Hbond Acceptor(Computed by SwissADME)	16
Hbond Donor(Computed by SwissADME)	8
Rotatable Bonds(Computed by SwissADME)	14

Pharmacokinetics

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)	-7.53 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 3 violations: MW>480, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 2 violations: Rotors>10, TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.11