Basic information about inhibitors

IPAD-DB ID	C00693
Name	Crocin
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 4 4 H 6 4 O 2 4
Molecular Weight	977.0 g/mol
IUPAC Name	bis[(2S, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-[[(2R, 3R, 4S, 5S, 6R)-3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (2E, 4E, 6E, 8E, 10E, 12E, 14E)-2, 6, 11, 15-tetramethylhexadeca-2, 4, 6, 8, 10, 12, 14-heptaenedioate
InChI	InChI=1S/C44H64O24/c1-19(11-7-13-21(3)39(59)67-43-37(57)33(53)29(49)25(65-43)17-61-41-35(55)31(51)27(47)23(15-45)63-41)9-5-6-10-20(2)12-8-14-22(4)40(60)68-44-38(58)34(54)30(50)26(66-44)18-62-42-36(56)32(52)28(48)24(16-46)64-42/h5-14, 23-38, 41-58H, 15-18H2, 1-4H3/b6-5+, 11-7+, 12-8+, 19-9+, 20-10+, 21-13+, 22-14+/t23-, 24-, 25-, 26-, 27-, 28-, 29-, 30-, 31+, 32+, 33+, 34+, 35-, 36-, 37-, 38-, 41-, 42-, 43+, 44+/m1/s1
InChIKey	SEBIKDIMAPSUBY-RTJKDTQDSA-N
Canonical SMILES	CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)C=CC=C(C)C(=O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O
PubChem CID	5281233
DrugBank Accession Number	DB11874
CAS Registry Number	42553-65-1

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	Reduce 25%Aβ(1-40), reduce 29%Aβ(1-42)
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-42
Effects	-
Research Models	5XFAD transgenic and wild-type mice
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	976.96
Hac(Computed by SwissADME)	68
Volume(Computed by ADMETlab 2.0)	922.591
Density(Computed by ADMETlab 2.0)	1.058
nRing(Computed by ADMETlab 2.0)	4
MaxRing(Computed by ADMETlab 2.0)	6
nHet(Computed by ADMETlab 2.0)	24
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	33
Flexibility(Computed by ADMETlab 2.0)	0.606
Stero Centers(Computed by ADMETlab 2.0)	20
LogS(Computed by ADMETlab 2.0)	-0.153
LogD(Computed by ADMETlab 2.0)	0.656

ADMET properties

logP(Computed by ADMETlab 2.0)	-5.23
TPSA(Computed by SwissADME)	391.20 Ų
Hbond Acceptor(Computed by SwissADME)	24
Hbond Donor(Computed by SwissADME)	14
Rotatable Bonds(Computed by SwissADME)	20

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)	-14.03 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, 2 violations: Rotors>10, TPSA>140
Egan(Computed by SwissADME)	No, 1 violation: TPSA>131.6
Muegge(Computed by SwissADME)	No, 6 violations: MW>600, XLOGP3<-2, TPSA>150, Rotors>15, H-acc>10, H-don>5
Bioavailability Score(Computed by SwissADME)	0.17