Basic information about inhibitors

IPAD-DB ID	C01020
Name	Onjisaponin B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 7 5 H 1 1 2 O 3 5
Molecular Weight	1573.7 g/mol
IUPAC Name	(2S, 3R, 4S, 4aR, 6aR, 6bR, 8aS, 12aS, 14aR, 14bR)-8a-[(2S, 3R, 4S, 5S, 6R)-3-[(2S, 3R, 4S, 5R, 6S)-5-[(2S, 3R, 4R, 5R)-3, 4-dihydroxy-5-[(2S, 3R, 4S, 5R, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3, 4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxy-6-methyl-4-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4, 6a, 11, 11, 14b-pentamethyl-3-[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1, 2, 3, 4a, 5, 6, 7, 8, 9, 10, 12, 12a, 14, 14a-tetradecahydropicene-4-carboxylic acid
InChI	InChI=1S/C75H112O35/c1-30-44(81)48(85)53(90)63(99-30)107-59-58(105-43(80)17-12-33-10-13-34(97-9)14-11-33)32(3)101-67(60(59)108-64-56(93)51(88)57(31(2)100-64)106-62-52(89)47(84)40(28-98-62)104-65-54(91)49(86)45(82)38(26-76)102-65)110-69(96)74-21-20-70(4, 5)24-36(74)35-15-16-41-71(6)25-37(79)61(109-66-55(92)50(87)46(83)39(27-77)103-66)73(8, 68(94)95)42(71)18-19-72(41, 7)75(35, 29-78)23-22-74/h10-15, 17, 30-32, 36-42, 44-67, 76-79, 81-93H, 16, 18-29H2, 1-9H3, (H, 94, 95)/b17-12+/t30-, 31-, 32+, 36-, 37-, 38+, 39+, 40+, 41+, 42+, 44-, 45-, 46+, 47-, 48+, 49-, 50-, 51-, 52+, 53+, 54+, 55+, 56+, 57-, 58-, 59-, 60+, 61-, 62-, 63-, 64-, 65-, 66-, 67-, 71+, 72+, 73-, 74-, 75-/m0/s1
InChIKey	QSTBHNPMHXYCII-KJCIHCEPSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC(=O)C67CCC(CC6C8=CCC9C(C8(CC7)CO)(CCC1C9(CC(C(C1(C)C(=O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC1=CC=C(C=C1)OC)O)O)O
PubChem CID	21669942
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	htt
Effects	Activate the AMPK-mTOR signaling pathway, enhance the clearance of mutant huntingtin and A53T α-syn and reduce oligomerization of α-syn, have protective effect on the toxicity of mutant huntingtin and A53T α-syn proteins
Research Models	In PC12 cells
Main Source	Radix Polygalae
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Physicochemical properties

Molecular Weight(Computed by SwissADME)
Hac(Computed by SwissADME)	﹣
Volume(Computed by ADMETlab 2.0)	1489.644
Density(Computed by ADMETlab 2.0)	1.056
nRing(Computed by ADMETlab 2.0)	12
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	35
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	72
Flexibility(Computed by ADMETlab 2.0)	0.306
Stero Centers(Computed by ADMETlab 2.0)	39
LogS(Computed by ADMETlab 2.0)	-1.831
LogD(Computed by ADMETlab 2.0)	1.379

ADMET properties

logP(Computed by ADMETlab 2.0)	-0.318
TPSA(Computed by SwissADME)	﹣
Hbond Acceptor(Computed by SwissADME)	﹣
Hbond Donor(Computed by SwissADME)	﹣
Rotatable Bonds(Computed by SwissADME)	﹣

Pharmacokinetics

GI Absorption(Computed by SwissADME)	﹣
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	﹣
P-gp Substrate(Computed by SwissADME)	﹣
CYP1A2 Inhibitor(Computed by SwissADME)	﹣
CYP2C19 Inhibitor(Computed by SwissADME)	﹣
CYP2C9 Inhibitor(Computed by SwissADME)	﹣
CYP2D6 Inhibitor(Computed by SwissADME)	﹣
CYP3A4 Inhibitor(Computed by SwissADME)	﹣
log Kp(Skin Permeation)(Computed by SwissADME)	﹣

Druglikeness

Lipinski(Computed by SwissADME)	﹣
Ghose(Computed by SwissADME)	﹣
Veber(Computed by SwissADME)	﹣
Egan(Computed by SwissADME)	﹣
Muegge(Computed by SwissADME)	﹣
Bioavailability Score(Computed by SwissADME)	﹣