Basic information about inhibitors

IPAD-DB ID	C00545
Name	Nepalensinol B
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 7 H 4 4 O 1 0
Molecular Weight	888.9g/mol
IUPAC Name	(4S, 5S, 11R, 15S, 16S, 22R)-4, 15-bis(3, 5-dihydroxyphenyl)-5, 16, 22-tris(4-hydroxyphenyl)-11-phenyl-6-oxahexacyclo[10.10.0.02, 10.03, 7.013, 21.014, 18]docosa-2(10), 3(7), 8, 13, 18, 20-hexaene-9, 20-diol
InChI	InChI=1S/C57H44O10/c58-34-12-6-27(7-13-34)41-22-33-23-42(65)50-47(29-8-14-35(59)15-9-29)55-54(53(50)48(33)45(41)31-18-37(61)24-38(62)19-31)46(28-4-2-1-3-5-28)51-43(66)26-44-52(56(51)55)49(32-20-39(63)25-40(64)21-32)57(67-44)30-10-16-36(60)17-11-30/h1-21, 23-26, 41, 45-47, 49, 54-55, 57-66H, 22H2/t41-, 45-, 46-, 47-, 49+, 54?, 55?, 57-/m1/s1
InChIKey	SVENNSMUHXTNNJ-DOTMSLEVSA-N
Canonical SMILES	C1C(C(C2=C3C4C(C(C3=C(C=C21)O)C5=CC=C(C=C5)O)C6=C(C4C7=CC=CC=C7)C(=CC8=C6C(C(O8)C9=CC=C(C=C9)O)C1=CC(=CC(=C1)O)O)O)C1=CC(=CC(=C1)O)O)C1=CC=C(C=C1)O
PubChem CID	46890012
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	17 ± 7%(Aβ fibril)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ
Effects	-
Research Models	-
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	888.95
Hac(Computed by SwissADME)	67
Volume(Computed by ADMETlab 2.0)	916.377
Density(Computed by ADMETlab 2.0)	0.969
nRing(Computed by ADMETlab 2.0)	12
MaxRing(Computed by ADMETlab 2.0)	22
nHet(Computed by ADMETlab 2.0)	10
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	63
Flexibility(Computed by ADMETlab 2.0)	0.095
Stero Centers(Computed by ADMETlab 2.0)	8
LogS(Computed by ADMETlab 2.0)	-2.207
LogD(Computed by ADMETlab 2.0)	3.979

ADMET properties

logP(Computed by ADMETlab 2.0)	10.93
TPSA(Computed by SwissADME)	191.30 Ų
Hbond Acceptor(Computed by SwissADME)	10
Hbond Donor(Computed by SwissADME)	9
Rotatable Bonds(Computed by SwissADME)	6

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)	-4.63 cm/s

Druglikeness

Lipinski(Computed by SwissADME)	No, 3 violations: MW>500, MLOGP>4.15, NHorOH>5
Ghose(Computed by SwissADME)	No, 4 violations: MW>480, WLOGP>5.6, MR>130, #atoms>70
Veber(Computed by SwissADME)	No, 1 violation: TPSA>140
Egan(Computed by SwissADME)	No, 2 violations: WLOGP>5.88, TPSA>131.6
Muegge(Computed by SwissADME)	No, 5 violations: MW>600, XLOGP3>5, TPSA>150, #rings>7, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17