Celastrol | MMP-AC0175

	Compound Name :	Celastrol
	Compound Class :	Terpenoids
	Synonyms :	celastrol; 34157-83-0; Tripterin; Tripterine;
	Compound Extracted from :	Celastrol is extracted / reported from 2 Plant(s) of Melghat Flora as below MT116: Juglans regia ; MT134: Sapium sebiferum (L.) Dum.Cours.;

	Molecular Formula :	C29H38O4
	Molecular Weight :	450.6
	InChi Key :	KQJSQWZMSAGSHN-JJWQIEBTSA-N
	IUPAC :	(2R,4aS,6aR,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,9,14a-hexamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
	InChi :	InChI=1S/C29H38O4/c1-17-18-7-8-21-27(4,19(18)15-20(30)23(17)31)12-14-29(6)22-16-26(3,24(32)33)10-9-25(22,2)11-13-28(21,29)5/h7-8,15,22,31H,9-14,16H2,1-6H3,(H,32,33)/t22-,25-,26-,27+,28-,29+/m1/s1
	Hydrogen Bond Donor count :	2
	Hydrogen Bond Acceptor count :	4
	Rotational Bond count :	1
	TPSA :	74.6
	LogP Value :	5.9

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

	PubChem CID :	122724
	Drugbank ID :	-
	Super Natural :	-
	CTD :	C050414
	HIT :	C0036
	NCI-60 GI50 data :	-

	Reference(s) :	https://pubchem.ncbi.nlm.nih.gov/compound/122724

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0175	U-87-MG	Brain	-	-	0.22 µg/mL	-	14640511
MMP-AC0175	MCF-7	Breast	-	-	0.21 µg/mL	-	14640511
MMP-AC0175	W-256	Breast	0.97±0.01 µMol/L	-	-	-	19671767
MMP-AC0175	HT-29	Colon	1300 ng/ml	-	-	-	9644053
MMP-AC0175	HCT-8	Intestine	-	-	0.23 µg/mL	-	14640511
MMP-AC0175	A549	Lung	-	-	0.25 µg/mL	-	14640511
MMP-AC0175	KB	Nasopharyngeal	-	-	0.20 µg/mL	-	14640511
MMP-AC0175	KB-VIN	Nasopharyngeal	-	-	0.34 µg/mL	-	14640511
MMP-AC0175	1A9	Ovary	-	-	0.10 µg/mL (6day)	-	14640511
MMP-AC0175	1A9	Ovary	-	-	0.091 µg/mL (3day)	-	14640511
MMP-AC0175	PTX10	Ovary	-	-	0.11 µg/mL (6day)	-	14640511
MMP-AC0175	PTX10	Ovary	-	-	0.11 µg/mL (3day)	-	14640511
MMP-AC0175	PC-3	Prostate	-	-	0.27 µg/mL	-	14640511

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References
MMP-AC0175	NFKB1	nuclear factor of kappa light polypeptide gene enhancer in B-cells 1	4790	T cell leukemia	Jurkat T	-	-	-	-	Jurkat cells stimulated with TNF-a or PMA strongly induced DNA-binding activity of NF-kB. However, pretreatment of celastrol dose-dependently inhibited DNA-binding activity of NF-k B induced by TNF-a or PM.	16984800
MMP-AC0175	NFKBIA	nuclear factor of kappa light polypeptide gene enhancer in B-cells inhibitor, alpha	4792	T cell leukemia	Jurkat T	-	-	-	-	results indicate that celastrol prevents the diverse stimuli-induced I kB a degradation through inhibiting Ik Ba phosphorylation, thereby interfering with one of the common steps in the signaling cascade leading to the NF- kB activation.	16984800

MMP-AC0175 : Celastrol