Basic information about inhibitors

IPAD-DB ID	C00999
Name	γ-oryzanol
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 0 H 5 8 O 4
Molecular Weight	602.9 g/mol
IUPAC Name	[(3R, 6S, 12S, 15R, 16R)-7, 7, 12, 16-tetramethyl-15-(6-methylhept-5-en-2-yl)-6-pentacyclo[9.7.0.01, 3.03, 8.012, 16]octadecanyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
InChI	InChI=1S/C40H58O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4, 5)34(19-21-39(32)25-40(33, 39)23-22-37(29, 38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h10, 12-14, 17, 24, 27, 29, 32-34, 41H, 9, 11, 15-16, 18-23, 25H2, 1-8H3/b17-13+/t27?, 29-, 32?, 33?, 34+, 37-, 38+, 39-, 40?/m1/s1
InChIKey	FODTZLFLDFKIQH-XUNXSEOASA-N
Canonical SMILES	CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC(=C(C=C6)O)OC)C)C
PubChem CID	51346127
DrugBank Accession Number	-
CAS Registry Number	11042-64-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Bovine serum albumin (BSA)
Effects	(1) Phytosterols (PS) dose- and structure- dependently inhibited BSA-aggregations under the glycation conditions through separating BSA-peak size, quenching Tryptophan-intensity, altering BSA-hydrophobicity, and microstructural declining the aggregates of glycated-BSA,
Research Models	Molecular docking
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	602.89
Hac(Computed by SwissADME)	44
Volume(Computed by ADMETlab 2.0)	668.399
Density(Computed by ADMETlab 2.0)	0.901
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	18
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	31
Flexibility(Computed by ADMETlab 2.0)	0.29
Stero Centers(Computed by ADMETlab 2.0)	9
LogS(Computed by ADMETlab 2.0)	-6.919
LogD(Computed by ADMETlab 2.0)	6.162

ADMET properties

logP(Computed by ADMETlab 2.0)	8.616
TPSA(Computed by SwissADME)	55.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	1
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)	-1.42

Druglikeness

Lipinski(Computed by SwissADME)	2
Ghose(Computed by SwissADME)	4
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	2
Bioavailability Score(Computed by SwissADME)	0.17