Basic information about inhibitors

IPAD-DB ID	C00858
Name	Mithramycin A
Category	Natural compounds
2D Structure
3D Structure
Molecular Formula	C 5 2 H 7 6 O 2 4
Molecular Weight	1085.1g/mol
IUPAC Name	(2S, 3S)-2-[(2S, 4R, 5R, 6R)-4-[(2S, 4R, 5S, 6R)-4-[(2S, 4S, 5R, 6R)-4, 5-dihydroxy-4, 6-dimethyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-3-[(1S, 3S, 4R)-3, 4-dihydroxy-1-methoxy-2-oxopentyl]-6-[(2S, 4R, 5R, 6R)-4-[(2S, 4R, 5S, 6R)-4, 5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxy-8, 9-dihydroxy-7-methyl-3, 4-dihydro-2H-anthracen-1-one
InChI	InChI=1S/C52H76O24/c1-18-29(72-34-14-30(43(58)21(4)68-34)73-33-13-28(54)42(57)20(3)67-33)12-26-10-25-11-27(49(66-9)48(63)41(56)19(2)53)50(47(62)39(25)46(61)38(26)40(18)55)76-36-16-31(44(59)23(6)70-36)74-35-15-32(45(60)22(5)69-35)75-37-17-52(8, 65)51(64)24(7)71-37/h10, 12, 19-24, 27-28, 30-37, 41-45, 49-51, 53-61, 64-65H, 11, 13-17H2, 1-9H3/t19-, 20-, 21-, 22-, 23-, 24-, 27+, 28-, 30-, 31-, 32-, 33+, 34+, 35+, 36+, 37+, 41+, 42-, 43-, 44-, 45+, 49+, 50+, 51-, 52+/m1/s1
InChIKey	CFCUWKMKBJTWLW-BKHRDMLASA-N
Canonical SMILES	CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)C(C(C5)C(C(=O)C(C(C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)O)(C)O)C(=C4C(=C3C)O)O)O)O
PubChem CID	-
DrugBank Accession Number	-
CAS Registry Number	18378-89-7, 97666-60-9

Biological activity data

Ki	-
EC50	-
IC50	-
Inhibition	-
Toxicity	-
ROS(reactive oxygen species)	-
Metal Chelating	-
BBB(blood-brain barrier)	-
Target Protein	Aβ1-40
Effects	(1) MTM significantly inhibits the HDAC2 gene and protein expression at 0.25 μM concentration in Aβ overexpressing SH-APP cells, (2)Mithramycin A Improves Neuronal Plasticity Genes Expression in Amyloid Precursor Protein-Overexpressing Cells,
Research Models	SH-APP and CHME5 microglia cell
Main Source	-
Ref. Link

Physicochemical properties

Molecular Weight(Computed by SwissADME)	1085.15
Hac(Computed by SwissADME)	76
Volume(Computed by ADMETlab 2.0)	1032.006
Density(Computed by ADMETlab 2.0)	1.051
nRing(Computed by ADMETlab 2.0)	8
MaxRing(Computed by ADMETlab 2.0)	8
nHet(Computed by ADMETlab 2.0)	24
fChar(Computed by ADMETlab 2.0)	0
nRig(Computed by ADMETlab 2.0)	48
Flexibility(Computed by ADMETlab 2.0)	0.312
Stero Centers(Computed by ADMETlab 2.0)	25
LogS(Computed by ADMETlab 2.0)	-1.502
LogD(Computed by ADMETlab 2.0)	0.933

ADMET properties

logP(Computed by ADMETlab 2.0)	0.601
TPSA(Computed by SwissADME)	358.2
Hbond Acceptor(Computed by SwissADME)	24
Hbond Donor(Computed by SwissADME)	11
Rotatable Bonds(Computed by SwissADME)	15

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)	-12.48

Druglikeness

Lipinski(Computed by SwissADME)	3
Ghose(Computed by SwissADME)	3
Veber(Computed by SwissADME)	2
Egan(Computed by SwissADME)	1
Muegge(Computed by SwissADME)	5
Bioavailability Score(Computed by SwissADME)	0.17