Compound	Allobetulin
NPACT-Id	NPACT00230
IUPAC	1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
Synonyms	19beta,28-Epoxy-18alpha-oleanan-3beta-ol
PubChem Id	11954143
Class	Terpenoids
In-vitro anticancer activtiy	3 cancer cell lines
In-Vivo anticancer activtiy	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	BZNIIOGSANMIET-MZWAYPSQSA-N
InChi	1S/C30H50O2/c1-25(2)14-16-30-17-15-28(6)19(23(30)24(25)32-18-30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h19-24,31H,8-18H2,1-7H3/t19?,20-,21+,22-,23-,24?,27-,28+,29+,30+/m0/s1
SMILES	O1[C@@H]2[C@@H]3[C@@H]4[C@]([C@]5([C@@H]([C@@]6([C@@H](CC5)C([C@@H](O)CC6)(C)C)C)CC4)C)(CC[C@]3(CCC2(C)C)C1)C
SMART	[H]O[C@@]1([H])C([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]2([H])[C@@]4([H])[C@@]5([H])OC([H])([H])[C@@]4(C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@@]32C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])[H]
CAS No.	1617-72-7
Structure Download
Cross Refrence in other databases
	Super Natural	-
	CTD	-
	HIT	-
	NCI-60 GI₅₀ data	-
Suppliers	NA,
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