Compound	3-beta-O-(E)-coumaroylbetulin
NPACT-Id	NPACT00122
IUPAC	(1R,3aS,5aR,5bR,9S,11aR)-9-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-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,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
Synonyms	-
PubChem Id	6479753
Class	Terpenoids
In-vitro anticancer activity	4 cancer cell lines
In-Vivo anticancer activity	No
Targets	No targets found
Properties	Physical Elemental Topological
InChi Key	QYUWZMVAARIGMO-CDELGTAOSA-N
InChi	1S/C39H54O5/c1-24(2)27-16-21-39(34(42)43)23-22-37(6)28(33(27)39)13-14-30-36(5)19-18-31(35(3,4)29(36)17-20-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-12,15,27-31,33,40H,1,13-14,16-23H2,2-7H3,(H,42,43)/b15-10+/t27-,28?,29?,30?,31-,33?,36-,37+,38+,39
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)C(=O)O)CC3)C)(CC2)C)(CC1)C)(C)C)C(=O)/C=C/c1ccc(O)cc1
SMART	[H]OC(=O)[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])(OC(=O)C([H])=C(/[H])C5=C([H])C([H])=C(O[H])C([H])=C5[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.	-
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

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Naturally occuring Plant based Anticancerous Compound-Activity-Target DataBase

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