Solamargine | MMP-AC0036

	Compound Name :	Solamargine
	Compound Class :	Alkaloids
	Synonyms :	Solamargine; 20311-51-7; Solamargin; UNII-8KG991E7BN; 8KG991E7BN; AC1L2K61; CHEBI:9185; 3671-38-3; Curaderm (TN); NSC 407810; D07ORO; CHEMBL443114; MolPort-020-005-995; HY-N0069; AKOS030526705; ZINC252474776; DB12700; N1375; C10819;
	Compound Extracted from :	Solamargine is extracted / reported from 2 Plant(s) of Melghat Flora as below MH174: Solanum nigrum L.; MS101: Solanum torvum Sw.;

	Molecular Formula :	C45H73NO15
	Molecular Weight :	868.071
	InChi Key :	MBWUSSKCCUMJHO-ZGXDEBHDSA-N
	IUPAC :	-
	InChi :	InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39-,40+,41+,42-,43+,44+,45-/m1/s1
	Hydrogen Bond Donor count :	9
	Hydrogen Bond Acceptor count :	16
	Rotational Bond count :	7
	TPSA :	239
	LogP Value :	1.1

	Lipinski Rule of Five :	No
	Ghose Filter :	No
	Veber Filter :	No
	Muegge Filter :	No

	PubChem CID :	73611
	Drugbank ID :	DB12700
	Super Natural :	020311517
	CTD :	C026609
	HIT :	C0056
	NCI-60 GI50 data :	20311-51-7

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/22097327

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0036	Hep-3B	Liver	5.0 µg/ml	-	-	-	11108802
MMP-AC0036	A549	Lung	-	-	-	-	15336528

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References
MMP-AC0036	BCL2	B-cell CLL/lymphoma 2	596	Human Lung Carcinoma	H69	-	-	-	-	The anti-apoptotic Bcl-2 genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2	B-cell CLL/lymphoma 2	596	Large-cell carcinoma	H-661	-	-	-	-	The anti-apoptotic Bcl-2 genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2	B-cell CLL/lymphoma 2	596	Lung squamus carcinoma	H520	-	-	-	-	The anti-apoptotic Bcl-2 genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2	B-cell CLL/lymphoma 2	596	Papillary adenocarcinoma	H-441	-	-	-	-	The anti-apoptotic Bcl-2 genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2L1	BCL2-like 1	598	Human Lung Carcinoma	Human Lung Carcinoma	-	-	-	-	The anti-apoptotic Bcl-x(L) genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2L1	BCL2-like 1	598	Large-cell carcinoma	H-661	-	-	-	-	The anti-apoptotic Bcl-x(L) genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	BCL2L1	BCL2-like 1	598	Lung squamus carcinoma	H520	-	-	-	-	The anti-apoptotic Bcl-x(L) genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	h.gov/pubmed/15527763
MMP-AC0036	BCL2L1	BCL2-like 1	598	Papillary adenocarcinoma	H-441	-	-	-	-	The anti-apoptotic Bcl-x(L) genes were downregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Human Lung Carcinoma	H69	-	-	-	-	Induction of apoptosis by Solamargine(SM) in lung cancers was accompanied by significant increase in caspase-3 activity . At the late phase of apoptosis, the activation of caspase-3 will cleave DNA into oligonucleosomal fragments (180-200 bp).	15527763
MMP-AC0036	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Large-cell carcinoma	H-661	-	-	-	-	Induction of apoptosis by Solamargine(SM) in lung cancers was accompanied by significant increase in caspase-3 activity . At the late phase of apoptosis, the activation of caspase-3 will cleave DNA into oligonucleosomal fragments (180-200 bp).	15527763
MMP-AC0036	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Lung squamus carcinoma	H520	-	-	-	-	Induction of apoptosis by Solamargine(SM) in lung cancers was accompanied by significant increase in caspase-3 activity . At the late phase of apoptosis, the activation of caspase-3 will cleave DNA into oligonucleosomal fragments (180-200 bp).	15527763
MMP-AC0036	CASP3	caspase 3, apoptosis-related cysteine peptidase	836	Papillary adenocarcinoma	H-441	-	-	-	-	Induction of apoptosis by Solamargine(SM) in lung cancers was accompanied by significant increase in caspase-3 activity . At the late phase of apoptosis, the activation of caspase-3 will cleave DNA into oligonucleosomal fragments (180-200 bp).	15527763
MMP-AC0036	CYCS	cytochrome c	54205	Human Lung Carcinoma	H69	-	-	-	-	Solamargine caused the release of cytochrome c from mitochondria.	15527763
MMP-AC0036	CYCS	cytochrome c	54205	Large-cell carcinoma	H-661	-	-	-	-	Solamargine caused the release of cytochrome c from mitochondria.	15527763
MMP-AC0036	CYCS	cytochrome c	54205	Lung squamus carcinoma	H520	-	-	-	-	Solamargine caused the release of cytochrome c from mitochondria.	15527763
MMP-AC0036	CYCS	cytochrome c	54205	Papillary adenocarcinoma	H-441	-	-	-	-	Solamargine caused the release of cytochrome c from mitochondria.	15527763
MMP-AC0036	ERBB2	v-erb-b2 erythroblastic leukemia viral oncogene homolog 2	2064	Lung adenocarcinoma	A549	-	-	-	-	The ratios of HER2 to b-actin gene expressions revealed that cells treated with SM exhibited a level of significance of HER2 expression lower than the untreated control.	17639997
MMP-AC0036	FADD	Fas (TNFRSF6)-associated via death domain	8772	Human Lung Carcinoma	H69	-	-	-	-	The apoptotic FADD genes was upregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763
MMP-AC0036	Fas	TNF receptor superfamily, member 6	355	Lung adenocarcinoma	A549	-	-	-	-	Adding Solamargine up-regulated the gene expression of Fas in A549 cells according to RT-PCR.	17639997
MMP-AC0036	LTA	lymphotoxin alpha (TNF superfamily, member 1)	4049	Human Lung Carcinoma	H69	-	-	-	-	Solamargine increased the expression of TNFRs and consequently improved the susceptibility of lung cancer cells to TNF beta	15527763
MMP-AC0036	TNF	tumor necrosis factor	7124	Human Lung Carcinoma	H69	-	-	-	-	Solamargine increased the expression of TNFRs and consequently improved the susceptibility of lung cancer cells to TNF-alpha	15527763
MMP-AC0036	TNFRSF1A	tumor necrosis factor receptor superfamily, member 1A	7132	Hepatoma	Hep-3B	-	-	-	-	Results revealed that solamargine could elevate the gene and protein expressions of TNFR-I of Hep3B cells.	11108802
MMP-AC0036	TOP2A	topoisomerase (DNA) II alpha 170kDa	7153	Lung adenocarcinoma	A549	-	-	-	-	Solamargine down-regulated the gene expression of TOP2A in A549 and H441 cells, as determined by comparison with the control.	17639997
MMP-AC0036	TRADD	TNFRSF1A-associated via death domain	8717	Lung squamus carcinoma	H520	-	-	-	-	The apoptotic TRADD genes was upregulated after the IC50 concentration of Solamargine treatment for 16 h.	15527763

MMP-AC0036 : Solamargine