Basic information about inhibitors

IPAD-DB ID	C00612
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	(1) Dissociate amyloid-β (Aβ) plaques and tau tangles, (2) Rhizolutin reduces apoptosis and inflammation induced by Aβ aggregates in HT22 hippocampal neuron and BV2 microglia, (3)In vitro, Rhizolutin substantially decreased Aβ-induced apoptosis and inflammation in neuronal and glial cells,
Research Models	APP/PS1 double transgenic mice, molecular docking
Main Source	From ginseng-rhizospheric Streptomyces sp. WON17
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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