acompound

Showing entry for Madecassic Acid

General Compound Information
BXGC Id	BXGC0041001
Compound Name	Madecassic Acid
Structure
Formula	C30H48O6
InchiKey	PRAUVHZJPXOEIF-AOLYGAPISA-N
SMILES	OC[C@]1(C)[C@@H](O)[C@H](O)C[C@]2([C@H]1[C@H](O)C[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@@H](CC1)C)C(=O)O)C)C
Inchi	InChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
IUPAC	(1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Molecular Weight	504.35
Pubchem Id	73412
Chembl Id	CHEMBL481854

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

50244879

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
reviewed	BXGT005925	Rhodopsin	reviewed		RHO	-	-	-	120000
reviewed	BXGT005925	Rhodopsin	reviewed		RHO	-	180000	-	-
reviewed	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed		PTPN1	-	12380	-	-
reviewed	BXGT008330	Tyrosine-protein phosphatase non-receptor type 2	reviewed		PTPN2	-	>20000	-	-

CHEMBL

CHEMBL481854

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
Q9Y6L6	BXGT022334	Solute carrier organic anion transporter family member 1B1	reviewed	Transporter	SLCO1B1	Inhibition	'='	69	%
O32393	BXGT004438	Adenylate cyclase	unreviewed	-	cyaC	IC50	'='	100000	nM
P02699	BXGT005925	Rhodopsin	reviewed	-	RHO	IC50	'='	180000	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	12380	nM
P00489	BXGT005553	Glycogen phosphorylase, muscle form	reviewed	-	PYGM	Activity	-	-	-
P02699	BXGT005925	Rhodopsin	reviewed	-	RHO	EC50	'='	120000	nM
O42275	BXGT004559	Acetylcholinesterase	reviewed	-	ache	Inhibition	'='	-1	%
P17706	BXGT008330	Tyrosine-protein phosphatase non-receptor type 2	reviewed	-	PTPN2	IC50	'>'	20000	nM
P18031	BXGT008369	Tyrosine-protein phosphatase non-receptor type 1	reviewed	-	PTPN1	IC50	'='	12380	nM
Q9NPD5	BXGT021151	Solute carrier organic anion transporter family member 1B3	reviewed	Transporter	SLCO1B3	Inhibition	'='	33	%
P81908	BXGT011959	Cholinesterase	reviewed	-	BCHE	Inhibition	'='	-7	%
P19357	BXGT008475	Solute carrier family 2, facilitated glucose transporter member 4	reviewed	-	Slc2a4	FC	'='	0	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01074	Centella asiatica	Centella asiatica	Medicinal Plant
BXGF01380	Cneorum pulverulentum	Cneorum pulverulentum	Medicinal Plant
BXGF02307	Diospyros verrucosa	Diospyros verrucosa	Human Edible Plant
BXGF03072	Athanasia crithmifolia	Athanasia crithmifolia	Others
BXGF03412	Perovskia abrotanoides	Perovskia abrotanoides	Medicinal Plant
BXGF04076	Tetraneuris acaulis	Tetraneuris acaulis	Others
BXGF04522	Cardamine pinnata	Cardamine pinnata	Others
BXGF04524	Codonocarpus australis	Codonocarpus australis	Others
BXGF04531	Schizonepeta multifida	Schizonepeta multifida	Others
BXGF04537	Swertia japonica	Swertia japonica	Medicinal Plant
BXGF04546	Quercus serrata	Quercus serrata	Medicinal Plant
BXGF04551	Crateva nurvala	Crateva nurvala	Human Edible Plant
BXGF04567	Polygala amara	Polygala amara	Medicinal Plant
BXGF04574	Stephania sutchuenensis	Stephania sutchuenensis	Others
BXGF04583	Unonopsis glaucopetala	Unonopsis glaucopetala	Others
BXGF04609	Rubus rosa	Rubus rosa	Medicinal Plant
BXGF04616	Pleogyne cunninghamii	Pleogyne cunninghamii	Others
BXGF04626	Pyrola decorata	Pyrola decorata	Medicinal Plant
BXGF04633	Pleogyne cunninghami	Pleogyne cunninghami	Others
BXGF04639	Euonymus nanoides	Euonymus nanoides	Others
BXGF04667	Cerbera dilatata	Cerbera dilatata	Others
BXGF04674	Achillea clypeolata	Achillea clypeolata	Others
BXGF04679	Bridelia ferruginea	Bridelia ferruginea	Medicinal Plant
BXGF04692	Berberis julianae	Berberis julianae	Medicinal Plant
BXGF04695	Zieria smithii	Zieria smithii	Others
BXGF04701	Bystropogon origanifolius	Bystropogon origanifolius	Others
BXGF05625	Jacobaea subalpina	Jacobaea subalpina	Others

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}