Betulin | MMP-AC0059

	Compound Name :	Betulin
	Compound Class :	Terpenoids
	Synonyms :	Betulin; 473-98-3; Betulinol; Betuline; Trochol;
	Compound Extracted from :	Betulin is extracted / reported from 36 Plant(s) of Melghat Flora as below MC015: Combretum ovalifolium Roxb.; MC030: Merremia turpethum (L.) Rendle; MH022: Corchorus aestuans L.; MH023: Corchorus fascicularis Lam.; MH030: Oxalis corniculata L.; MH076: Ammannia baccifera L. ; MH137: Tridax procumbens (L.) L.; MH186: Scoparia dulcis L.; MH203: Hygrophila auriculata (Schumach.) Heine; MH248: Polygonum plebeium R. Br. ; MS008: Abutilon pannosum (G. Forst.) Schltdl. ; MS053: Woodfordia fruticosa (L.) Kurz; MS092: Viscum articulatum Burm. f.; MS116: Capparis sepiaria L.; MS124: Phyllanthus reticulatus Poir.; MT012: Grewia tiliifolia Vahl.; MT020: Ziziphus mauritiana Lam.; MT021: Ziziphus xylopyrus (Retz.) Willd.; MT022: Ziziphus rugosa Lam.; MT023: Schleichera oleosa (Lour.) Oken; MT033: Ougeinia oojeinensis (Roxb.)Hochr.; MT038: Bauhinia racemosa Lam.; MT051: Syzygium cumini (L.) Skeels; MT063: Diospyros melanoxylon Roxb. ; MT068: Cordia dichotoma Forster. f., Prodr.; MT075: Tectona grandis L. f.; MT078: Emblica officinalis Gaertn.; MT081: Holoptelea integrifolia Planch.; MT101: Acacia nilotica (L.) Delile; MT104: Alstonia scholaris (L.) R. Br.; MT110: Dillenia pentagyna Roxb.; MT111: Ehretia laevis (Rottler ex G. Don) Roxb. ; MT116: Juglans regia ; MT124: Morus alba; MT128: Pterospermum acerifolium (L.) Willd.; MT137: Streblus asper Lour.;

	Molecular Formula :	C30H50O2
	Molecular Weight :	442.7
	InChi Key :	FVWJYYTZTCVBKE-ROUWMTJPSA-N
	IUPAC :	(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-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]chrysen-9-ol
	InChi :	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
	Hydrogen Bond Donor count :	2
	Hydrogen Bond Acceptor count :	2
	Rotational Bond count :	2
	TPSA :	40.5
	LogP Value :	8.3

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

	PubChem CID :	72326
	Drugbank ID :	-
	Super Natural :	000473983
	CTD :	C002503
	HIT :	-
	NCI-60 GI50 data :	473-98-3

	Reference(s) :	https://www.ncbi.nlm.nih.gov/pubmed/25240731

Compound_ID	Cell Lines	Cancer Type	IC50 Value	EC50 Value	ED50 Value	GI50 Value	References
MMP-AC0059	SK-N-AS	Bone marrow	2.5 然	-	-	-	19821831
MMP-AC0059	C6	Brain	5.9 然	-	-	-	19821831
MMP-AC0059	HPGBM	Brain	3.4 然	-	-	-	19821831
MMP-AC0059	TE-671	Brain	10.3 然	-	-	-	19821831
MMP-AC0059	T-47D	Breast	5.2 然	-	-	-	19821831
MMP-AC0059	HT-29	Colon	4.3 然	-	-	-	19821831
MMP-AC0059	RPMI-8226	Haematopoietic and Lymphoid tissue	6.4 然	-	-	-	19821831
MMP-AC0059	Jurkat E6.1	Haematopoietic and Lymphoid tissue	6.7 然	-	-	-	19821831
MMP-AC0059	HPCC	Liver	3.4 然	-	-	-	19821831
MMP-AC0059	A549	Lung	7.4 然	-	-	-	19821831
MMP-AC0059	FTC238	Thyroid	6.8 然	-	-	-	19821831
MMP-AC0059	HPOC	Ovary	2.8 然	-	-	-	19821831
MMP-AC0059	26-L5	Colon	3.41 痢/ml	-	-	-	11411569
MMP-AC0059	26-L5	Colon	28.4 痢/ml	-	-	-	11411569

Compound_ID	Target	Gene_Name	Gene_ID	Cancer	Cell_lines	IC50 Value	EC50 Value	ED50 Value	GI50 Value	Remarks	References

MMP-AC0059 : Betulin