Basic information about inhibitors

IPAD-DB ID	C00276
Name	Alaternin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 3 4 H 4 2 O 1 9
Molecular Weight	754.7g/mol
IUPAC Name	3-[(2S, 3R, 4S, 5R, 6R)-6-[[(2R, 3R, 4R, 5S, 6S)-3, 5-dihydroxy-6-methyl-4-[(2S, 3R, 4R, 5R, 6S)-3, 4, 5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3, 4, 5-trihydroxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
InChI	InChI=1S/C34H42O19/c1-11-20(37)24(41)26(43)33(49-11)52-30-21(38)12(2)48-32(28(30)45)47-10-18-22(39)25(42)27(44)34(51-18)53-31-23(40)19-16(36)8-15(46-3)9-17(19)50-29(31)13-4-6-14(35)7-5-13/h4-9, 11-12, 18, 20-22, 24-28, 30, 32-39, 41-45H, 10H2, 1-3H3/t11-, 12-, 18+, 20-, 21-, 22-, 24+, 25-, 26+, 27+, 28+, 30+, 32+, 33-, 34-/m0/s1
InChIKey	MQMTVWHXCSRCER-BZPRNGGBSA-N
Canonical SMILES	CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCC3C(C(C(C(O3)OC4=C(OC5=CC(=CC(=C5C4=O)O)OC)C6=CC=C(C=C6)O)O)O)O)C)O)O)O)O
PubChem CID	5748627
DrugBank Accession Number	-
CAS Registry Number	39723-40-5

Biological activity data

Ki	2.85 µM(BACE1)
EC50	-
IC50	6.29±0.65 µg/mL(AChE), 113±1.20 µg/mL(BChE), 0.94±0.50 µg/mL(BACE1)
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Butyrylcholinesterase (BChE)
Effects	-
Research Models	In Vitro, Molecular-docking
Main Source	From Cassia obtusifolia
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	754.69
Hac(Computed by SwissADME)	53
Volume(Computed by ADMETlab 2.0)	691.204
Density(Computed by ADMETlab 2.0)	1.091
nRing(Computed by ADMETlab 2.0)	6
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	19
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	36
Flexibility(Computed by ADMETlab 2.0)	0.25
Stero Centers(Computed by ADMETlab 2.0)	15
LogS(Computed by ADMETlab 2.0)	-3.757
LogD(Computed by ADMETlab 2.0)	1.289

ADMET properties

logP(Computed by ADMETlab 2.0)	-2.24
TPSA(Computed by SwissADME)	297.12 Ų
Hbond Acceptor(Computed by SwissADME)	19
Hbond Donor(Computed by SwissADME)	10
Rotatable Bonds(Computed by SwissADME)	9

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)	-12.11 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, NorO>10, NHorOH>5
Ghose(Computed by SwissADME)	No, 4 violations: MW>480, WLOGP<-0.4, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 4 violations: MW>600, TPSA>150, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17