acompound

Showing entry for atomaric acid

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0034377
Compound Name	atomaric acid
Structure
Formula	C28H42O4
InchiKey	OZFVNSYPXRUABC-CDFQXQCSSA-N
SMILES	COc1cc(C[C@@]2(C)[C@H](C)CC[C@@]3([C@@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)c(c(c1)C)O
Inchi	InChI=1S/C28H42O4/c1-17(2)22-8-10-24-27(5,23(22)9-11-25(29)30)13-12-19(4)28(24,6)16-20-15-21(32-7)14-18(3)26(20)31/h14-15,19,23-24,31H,8-13,16H2,1-7H3,(H,29,30)/t19-,23-,24+,27+,28+/m1/s1
IUPAC	3-[(1S,4aR,5S,6R,8aR)-5-[(2-hydroxy-5-methoxy-3-methylphenyl)methyl]-5,6,8a-trimethyl-2-propan-2-ylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propanoic acid
Molecular Weight	442.31
Pubchem Id	21774685
Chembl Id	CHEMBL490313

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
P06239	BXGT006427	Tyrosine-protein kinase Lck	reviewed	Kinase	LCK	IC50	'='	92	ug.mL-1
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	Activity	-	-	-

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF06169	Catunaregam spinosa	Catunaregam spinosa	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}