acompound

Showing entry for Baccatin Iii

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0014320
Compound Name	Baccatin Iii
Structure
Formula	C31H38O11
InchiKey	OVMSOCFBDVBLFW-VHLOTGQHSA-N
SMILES	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C
Inchi	InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1
IUPAC
Molecular Weight	586.24
Pubchem Id	65366
Chembl Id	CHEMBL288043

Targets of Information Source

DrugBank

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Groups	Target Type

PDB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	Ka M-1

Binding DB

n.a

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Ki nM	ic50 nM	Kd nM	EC50 nM

CHEMBL

Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	width="10%">Type	Relation	value	Units
Uniport Id	BXGT Id	Protein Name	Status	Protein Class	Gene	Type	Relation	value	Units
Q862F3	BXGT017581	Similar to alpha-tubulin isoform 1	unreviewed	-		ED50	'>'	10	uM
Q862L2	BXGT017582	Similar to alpha-tubulin isoform 1	unreviewed	-		ED50	'>'	10	uM
Q6B856	BXGT016212	Tubulin beta-2B chain	reviewed	-	TUBB2B	ED50	'>'	10	uM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	27	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	5	%

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03696	Taxus mairei	Taxus mairei	Others
BXGF03896	Taxus cuspidata	Taxus cuspidata	Medicinal Plant
BXGF04918	Taxus yunnanensis	Taxus yunnanensis	Others
BXGF05392	Taxus baccata	Taxus baccata	Medicinal Plant

The compound-realted diseases

Diseases

BXGD Id	Disease Name	CUI Disease Id	Disease Class Name	Number of targets^{?Number of targets related to compound connecting disease, higher numbers indicate the compound is more associated with the disease}