Basic information about inhibitors

IPAD-DB ID	C00827
Name	Notoginsenoside R1
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 7 H 8 0 O 1 8
Molecular Weight	933.1g/mol
IUPAC Name	(2S, 3R, 4S, 5S, 6R)-2-[(2S)-2-[(3S, 5R, 6S, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-6-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-3-[(2S, 3R, 4S, 5R)-3, 4, 5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3, 12-dihydroxy-4, 4, 8, 10, 14-pentamethyl-2, 3, 5, 6, 7, 9, 11, 12, 13, 15, 16, 17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8, 65-41-37(59)34(56)32(54)26(18-48)62-41)22-11-15-45(6)30(22)23(50)16-28-44(5)14-12-29(52)43(3, 4)39(44)25(17-46(28, 45)7)61-42-38(35(57)33(55)27(19-49)63-42)64-40-36(58)31(53)24(51)20-60-40/h10, 22-42, 48-59H, 9, 11-20H2, 1-8H3/t22-, 23+, 24+, 25-, 26+, 27+, 28+, 29-, 30-, 31-, 32+, 33+, 34-, 35-, 36+, 37+, 38+, 39-, 40-, 41-, 42+, 44+, 45+, 46+, 47-/m0/s1
InChIKey	LLPWNQMSUYAGQI-OOSPGMBYSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
PubChem CID	441934
DrugBank Accession Number	-
CAS Registry Number	80418-24-2

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ25-35
Effects	Protect PC12 cells and primary neurons from Aβ-induced cell death and apoptosis in a dose-dependent manner, decrease cell necrosis and apoptosis induced by Aβ25-35, attenuate Aβ25-35-induced ROS production and mitochondrial damage, inhibit Aβ25-35-induced MAPK activation
Research Models	In PC12 cells
Main Source	Panax notoginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	933.13
Hac(Computed by SwissADME)	65
Volume(Computed by ADMETlab 2.0)	917.16
Density(Computed by ADMETlab 2.0)	1.017
nRing(Computed by ADMETlab 2.0)	7
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	18
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	39
Flexibility(Computed by ADMETlab 2.0)	0.308
Stero Centers(Computed by ADMETlab 2.0)	25
LogS(Computed by ADMETlab 2.0)	-2.631
LogD(Computed by ADMETlab 2.0)	1.788

ADMET properties

logP(Computed by ADMETlab 2.0)	0.749
TPSA(Computed by SwissADME)	298.14
Hbond Acceptor(Computed by SwissADME)	18
Hbond Donor(Computed by SwissADME)	12
Rotatable Bonds(Computed by SwissADME)

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)	-11.18

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	4
Bioavailability Score(Computed by SwissADME)	0.17