Basic information about inhibitors

IPAD-DB ID	C00648
Name	Salvianolic Acid B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 6 H 3 0 O 1 6
Molecular Weight	718.6 g/mol
IUPAC Name	2-[(E)-3-[3-[1-carboxy-2-(3, 4-dihydroxyphenyl)ethoxy]carbonyl-2-(3, 4-dihydroxyphenyl)-7-hydroxy-2, 3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3, 4-dihydroxyphenyl)propanoic acid
InChI	InChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12, 15, 27-28, 31-32, 37-43H, 13-14H2, (H, 45, 46)(H, 47, 48)/b10-5+
InChIKey	SNKFFCBZYFGCQN-BJMVGYQFSA-N
Canonical SMILES	C1=CC(=C(C=C1CC(C(=O)O)OC(=O)C=CC2=C3C(C(OC3=C(C=C2)O)C4=CC(=C(C=C4)O)O)C(=O)OC(CC5=CC(=C(C=C5)O)O)C(=O)O)O)O
PubChem CID	5316299
DrugBank Accession Number	-
CAS Registry Number	121521-90-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	(1) Salvianolic acid included a multi-metabolite regulator whose mechanism was involved in decreasing the amount of Aβ(1-40) and Aβ(1-42) by inhibiting the plasma low-density lipoprotein cholesterol level, the production or the activity of the secretase involved in the amyloidogenic pathway,
Research Models	APPswe/PS1dE9 mice
Main Source	-
Ref. Link

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)	9
nHet(Computed by ADMETlab 2.0)	16
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	33
Flexibility(Computed by ADMETlab 2.0)	0.424
Stero Centers(Computed by ADMETlab 2.0)	4
LogS(Computed by ADMETlab 2.0)	-3.88
LogD(Computed by ADMETlab 2.0)	2.836

ADMET properties

logP(Computed by ADMETlab 2.0)	3.33
TPSA(Computed by SwissADME)	278.04 Ų
Hbond Acceptor(Computed by SwissADME)	16
Hbond Donor(Computed by SwissADME)	9
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)	-7.86 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