Basic information about inhibitors

IPAD-DB ID	C00618
Name	Rhizolutin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 1 H 2 8 O 5
Molecular Weight	360.4g/mol
IUPAC Name	(1R, 4S, 6S, 9R, 14S, 16S)-6-ethyl-16-hydroxy-3, 11-dimethyl-7, 19-dioxatricyclo[12.5.0.04, 9]nonadeca-2, 10, 12-triene-8, 18-dione
InChI	InChI=1S/C21H28O5/c1-4-16-11-17-13(3)8-19-14(9-15(22)10-20(23)26-19)6-5-12(2)7-18(17)21(24)25-16/h5-8, 14-19, 22H, 4, 9-11H2, 1-3H3/t14-, 15+, 16+, 17-, 18-, 19+/m1/s1
InChIKey	GSVYLEFSSDOSSC-RSQDCSKSSA-N
Canonical SMILES	CCC1CC2C(C=C(C=CC3CC(CC(=O)OC3C=C2C)O)C)C(=O)O1
PubChem CID	156582305
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	Aβ
Effects	Significant inhibitory effect on Aβ-induced toxicity, inhibit Aβ and tau aggregation
Research Models	In vitro, in APP/PS1 mice, in HT22 and BV2 cells
Main Source	Streptomyces sp. WON17
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	360.44
Hac(Computed by SwissADME)	26
Volume(Computed by ADMETlab 2.0)	376.872
Density(Computed by ADMETlab 2.0)	0.956
nRing(Computed by ADMETlab 2.0)	3
MaxRing(Computed by ADMETlab 2.0)	19
nHet(Computed by ADMETlab 2.0)	5
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	23
Flexibility(Computed by ADMETlab 2.0)	0.043
Stero Centers(Computed by ADMETlab 2.0)	6
LogS(Computed by ADMETlab 2.0)	-3.552
LogD(Computed by ADMETlab 2.0)	2.425

ADMET properties

logP(Computed by ADMETlab 2.0)	3.22
TPSA(Computed by SwissADME)	72.83
Hbond Acceptor(Computed by SwissADME)	5
Hbond Donor(Computed by SwissADME)	1
Rotatable Bonds(Computed by SwissADME)	1

Pharmacokinetics

GI Absorption(Computed by SwissADME)	High
BBB(blood-brain barrier) Permeant(Computed by SwissADME)	Yes
P-gp Substrate(Computed by SwissADME)	No
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)	-6.7

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)	0
Bioavailability Score(Computed by SwissADME)	0.55