Compound	Betulin
NPACT-Id	NPACT00332
IUPAC	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,
Synonyms	Betulin;Betulinol;Trochol;Betuline;Betulol;Lup-20(29)-ene-3beta,28-diol;Lup-20(30)-ene-3beta,28-diol;Lup-20(29)-ene-3,28-diol,(3beta)-;Betulinic alcohol
PubChem Id	72326
Class	Terpenoids
In-vitro anticancer activity	19 cancer cell lines
In-Vivo anticancer activity	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	FVWJYYTZTCVBKE-ROUWMTJPSA-N
InChi	1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
SMILES	O[C@@H]1C([C@H]2[C@@]([C@@H]3[C@]([C@]4([C@@H]([C@@H]5[C@@](CC4)(CC[C@H]5C(=C)C)CO)CC3)C)(CC2)C)(CC1)C)(C)C
SMART	[H]OC([H])([H])[C@]12C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]1([H])[C@@]1([H])C([H])([H])C([H])([H])[C@]3([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@@](C([H])([H])[H])(C([H])([H])[H])[C@]4([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@]1(C([H])([H])[H])C([H])([H])C2([H])[H]
CAS No.	473-98-3
Structure Download
Cross Refrence in other databases
	Super Natural	000473983
	CTD	C002503
	HIT	-
	NCI-60 GI₅₀ data	473-98-3
Suppliers	ABI Chem, AKos Consulting & Solutions, Ambinter, Aronis, ChemMol, EMD Biosciences, R&D Chemicals, Sigma-Aldrich, TCI (Tokyo Chemical Industry), Therapeutic Targets Database, ZINC,
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

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