acompound

Showing entry for (+)-Calanolide A

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0027015
Compound Name	(+)-Calanolide A
Structure
Formula	C22H26O5
InchiKey	NIDRYBLTWYFCFV-FMTVUPSXSA-N
SMILES	CCCc1cc(=O)oc2c1c1OC(C)(C)C=Cc1c1c2[C@@H](O)[C@@H]([C@H](O1)C)C
Inchi	InChI=1S/C22H26O5/c1-6-7-13-10-15(23)26-21-16(13)20-14(8-9-22(4,5)27-20)19-17(21)18(24)11(2)12(3)25-19/h8-12,18,24H,6-7H2,1-5H3/t11-,12-,18+/m1/s1
IUPAC
Molecular Weight	370.18
Pubchem Id	64972
Chembl Id	CHEMBL267447

Targets of Information Source

DrugBank

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
P03369	BXGT006058	Gag-Pol polyprotein	reviewed	-	gag-pol	investigational	-

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

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	BXGT004084	Apoptotic protease-activating factor 1	reviewed		APAF1	-	20300	-	-
reviewed	BXGT004084	Apoptotic protease-activating factor 1	reviewed		APAF1	-	>100000	-	-
reviewed	BXGT011111	Caspase-9	reviewed	Enzyme	CASP9	-	13200	-	-
reviewed	BXGT006496	DNA polymerase beta	reviewed	Enzyme	POLB	-	205000	-	-

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
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	10100	nM
P0A8V2	BXGT007156	DNA-directed RNA polymerase subunit beta	reviewed	-	rpoB	IC50	-	-	-
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	IC50	'='	-	-
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	EC50	'='	320	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'='	1000	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	EC50	'='	970	nM
P06746	BXGT006496	DNA polymerase beta	reviewed	Enzyme	POLB	IC50	'='	205000	nM
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	Inhibition	'='	91	%
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	Inhibition	'='	83	%
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	320	nM
Q72547	BXGT016709	Reverse transcriptase/RNaseH	unreviewed	-	pol	Inhibition	'='	0	%
P0A8V2	BXGT007156	DNA-directed RNA polymerase subunit beta	reviewed	-	rpoB	Inhibition	'='	16	%
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	Inhibition	'='	97	%
Q72874	BXGT016711	Pol polyprotein	unreviewed	-	pol	IC50	'='	380	nM
Q9WKE8	BXGT021921	Reverse transcriptase	unreviewed	-	reverse	IC50	'='	320	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF02462	Calophyllum lanigerum	Calophyllum lanigerum	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}