Compound	Celastrol
NPACT-Id	NPACT00411
IUPAC	-
Synonyms	Tripterine;Tripterin
PubChem Id	122724
Class	Terpenoids
In-vitro anticancer activity	11 cancer cell lines
In-Vivo anticancer activity	Yes
Targets	NFKB1 \| NFKBIA \| All \|
Properties	Physical Elemental Topological
InChi Key	KQJSQWZMSAGSHN-JJWQIEBTSA-N
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
SMILES	OC(=O)[C@]1(C[C@H]2[C@]3([C@](CC[C@]2(CC1)C)(C1=CC=C2C(=CC(=O)C(=C2C)O)[C@@]1(CC3)C)C)C)C
SMART	[H]OC(=O)[C@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C4=C([H])C([H])=C5C(=C(O[H])C(=O)C([H])=C5[C@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]2([H])C1([H])[H])C([H])([H])[H])C([H])([H])[H]
CAS No.	34157-83-0
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	C050414
	HIT	C0036
	NCI-60 GI₅₀ data	-
Suppliers	AAA Chemistry, ABI Chem, Ambinter, Calbiochem, ChemMol, Hangzhou APIChem Technology, Kingston Chemistry, MolPort, Selleck Chemicals, Selleckbio, Therapeutic Targets Database,
Drug-Likeliness Filters	Lipinski's rule of five	No
	Ghose filter	No
	Veber filter	Yes
	Muegge Filter	No
Similarity Search	Human metabolite database	FDA approved drugs

NPACT

Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase