Basic information about inhibitors

IPAD-DB ID	C01231
Name	Ginsenoside Rb1
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 4 H 9 2 O 2 3
Molecular Weight	1109.3 g/mol
IUPAC Name	(2R, 3R, 4S, 5S, 6R)-2-[[(2R, 3S, 4S, 5R, 6S)-6-[(2S)-2-[(3S, 5R, 8R, 9R, 10R, 12R, 13R, 14R, 17S)-3-[(2R, 3R, 4S, 5S, 6R)-4, 5-dihydroxy-6-(hydroxymethyl)-3-[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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-3, 4, 5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3, 4, 5-triol
InChI	InChI=1S/C54H92O23/c1-23(2)10-9-14-54(8, 77-48-44(69)40(65)37(62)29(74-48)22-70-46-42(67)38(63)34(59)26(19-55)71-46)24-11-16-53(7)33(24)25(58)18-31-51(5)15-13-32(50(3, 4)30(51)12-17-52(31, 53)6)75-49-45(41(66)36(61)28(21-57)73-49)76-47-43(68)39(64)35(60)27(20-56)72-47/h10, 24-49, 55-69H, 9, 11-22H2, 1-8H3/t24-, 25+, 26+, 27+, 28+, 29+, 30-, 31+, 32-, 33-, 34+, 35+, 36+, 37+, 38-, 39-, 40-, 41-, 42+, 43+, 44+, 45+, 46+, 47-, 48-, 49-, 51-, 52+, 53+, 54-/m0/s1
InChIKey	GZYPWOGIYAIIPV-JBDTYSNRSA-N
Canonical SMILES	CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
PubChem CID	9898279
DrugBank Accession Number	DB06749
CAS Registry Number	41753-43-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	α-syn
Effects	Exhibit a significant inhibitory effect on α-syn fibrillation, against α-syn-induced cytotoxicity, decompose preformed α-syn amyloid fibrils
Research Models	In BE(2)-M17 cells
Main Source	Ginseng
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	1109.29
Hac(Computed by SwissADME)	77
Volume(Computed by ADMETlab 2.0)	1073.627
Density(Computed by ADMETlab 2.0)	1.033
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	17
nHet(Computed by ADMETlab 2.0)	23
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	45
Flexibility(Computed by ADMETlab 2.0)	0.356
Stero Centers(Computed by ADMETlab 2.0)	30
LogS(Computed by ADMETlab 2.0)	-1.62
LogD(Computed by ADMETlab 2.0)	1.161

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.392
TPSA(Computed by SwissADME)	377.29
Hbond Acceptor(Computed by SwissADME)	23
Hbond Donor(Computed by SwissADME)	15
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)	-12.87

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)	6
Bioavailability Score(Computed by SwissADME)	0.17