Basic information about inhibitors

IPAD-DB ID	C00296
Name	Daurichromenic acid
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 2 3 H 3 0 O 4
Molecular Weight	370.5 g/mol
IUPAC Name	(2S)-2-[(3E)-4, 8-dimethylnona-3, 7-dienyl]-5-hydroxy-2, 7-dimethylchromene-6-carboxylic acid
InChI	InChI=1S/C23H30O4/c1-15(2)8-6-9-16(3)10-7-12-23(5)13-11-18-19(27-23)14-17(4)20(21(18)24)22(25)26/h8, 10-11, 13-14, 24H, 6-7, 9, 12H2, 1-5H3, (H, 25, 26)/b16-10+/t23-/m0/s1
InChIKey	UYLFTJMQPWWDCW-MVLVPLOLSA-N
Canonical SMILES	CC1=CC2=C(C=CC(O2)(C)CCC=C(C)CCC=C(C)C)C(=C1C(=O)O)O
PubChem CID	6475854
DrugBank Accession Number	-
CAS Registry Number	-

Biological activity data

Ki	-
EC50	57 μM（Aβ42 aggregation）
IC50	7 μM（SMS1）, 4 μM（SMS2）
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	Inhibit SMS1 and SMS2, inhibit Aβ42 aggregation
Research Models	In Vitro
Main Source	Rhododendron dauricum
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Physicochemical properties

Molecular Weight(Computed by SwissADME)	370.48
Hac(Computed by SwissADME)	27
Volume(Computed by ADMETlab 2.0)	405.957
Density(Computed by ADMETlab 2.0)	0.912
nRing(Computed by ADMETlab 2.0)	2
MaxRing(Computed by ADMETlab 2.0)	10
nHet(Computed by ADMETlab 2.0)	4
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	14
Flexibility(Computed by ADMETlab 2.0)	0.5
Stero Centers(Computed by ADMETlab 2.0)	1
LogS(Computed by ADMETlab 2.0)	-3.438
LogD(Computed by ADMETlab 2.0)	4.923

ADMET properties

logP(Computed by ADMETlab 2.0)	7.148
TPSA(Computed by SwissADME)	66.76
Hbond Acceptor(Computed by SwissADME)	4
Hbond Donor(Computed by SwissADME)	2
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)	No
CYP2C9 Inhibitor(Computed by SwissADME)	Yes
CYP2D6 Inhibitor(Computed by SwissADME)	No
CYP3A4 Inhibitor(Computed by SwissADME)	Yes
log Kp(Skin Permeation)(Computed by SwissADME)	-3.77

Druglikeness

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