Basic information about inhibitors

IPAD-DB ID	C00379
Name	Rhinacanthin B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 5 H 2 8 O 5
Molecular Weight	408.5g/mol
IUPAC Name	[(3R)-2, 2-dimethyl-5, 10-dioxo-3, 4-dihydrobenzo[g]chromen-3-yl] (2E, 6E)-2, 6-dimethylocta-2, 6-dienoate
InChI	InChI=1S/C25H28O5/c1-6-15(2)10-9-11-16(3)24(28)29-20-14-19-21(26)17-12-7-8-13-18(17)22(27)23(19)30-25(20, 4)5/h6-8, 11-13, 20H, 9-10, 14H2, 1-5H3/b15-6+, 16-11+/t20-/m1/s1
InChIKey	FJJLEZNYBRUPKT-VMXGVUMBSA-N
Canonical SMILES	CC=C(C)CCC=C(C)C(=O)OC1CC2=C(C(=O)C3=CC=CC=C3C2=O)OC1(C)C
PubChem CID	101857710
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	27. 30 ± 3.53%(Acetylcholinesterase)
Toxicity	IC50=35.85μM(MCF-7), IC50=47.56μM(Vero),
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Acetylcholinesterase (AChE)
Effects	-
Research Models	Kidney fibroblast (Vero) cells, oral human carcinoma (KB) cells, human breast cancer (MCF-7) cells, lung cancer (NCI-H187) cells
Main Source	From the leaves of Rhinacanthus nasutus
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	408.49
Hac(Computed by SwissADME)	30
Volume(Computed by ADMETlab 2.0)	435.51
Density(Computed by ADMETlab 2.0)	0.937
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	14
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	19
Flexibility(Computed by ADMETlab 2.0)	0.316
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.773
LogD(Computed by ADMETlab 2.0)	4.058

ADMET properties

logP(Computed by ADMETlab 2.0)	6.396
TPSA(Computed by SwissADME)	69.67
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	0
Rotatable Bonds(Computed by SwissADME)

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
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)	Yes
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	Yes
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-5.03

Druglikeness

Lipinski(Computed by SwissADME)	0
Ghose(Computed by SwissADME)	0
Veber(Computed by SwissADME)	0
Egan(Computed by SwissADME)	0
Muegge(Computed by SwissADME)	1
Bioavailability Score(Computed by SwissADME)	0.85