acompound

Showing entry for Rocaglamide

General Compound Information
BXGC Id	BXGC0027063
Compound Name	Rocaglamide
Structure
Formula	C29H31NO7
InchiKey	DAPAQENNNINUPW-IDAMAFBJSA-N
SMILES	COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OC
Inchi	InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1
IUPAC	(1R,2R,3S,3aR,8bS)-1,8b-dihydroxy-6,8-dimethoxy-3a-(4-methoxyphenyl)-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
Molecular Weight	505.21
Pubchem Id	331783
Chembl Id	CHEMBL438139

Targets of Information Source

DrugBank

DB15495

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
P35232	BXGT022663	Prohibitin	reviewed	-	PHB	experimental	inhibitor
Q99623	BXGT019941	Prohibitin-2	reviewed	-	PHB2	experimental	inhibitor

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

50196926

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	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	-	80	-	-
reviewed	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	-	2000	-	-
reviewed	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	-	75	-	-
reviewed	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	-	4000	-	-
reviewed	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	-	75	-	-

CHEMBL

CHEMBL438139

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
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	ED50	'='	0	uM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC50	'='	75	nM
P37840	BXGT010015	Alpha-synuclein	reviewed	Transporter	SNCA	Potency	-	10000	nM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	IC50	'='	2000	nM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	ED50	'='	2	uM
P01215	BXGT005743	Glycoprotein hormones alpha chain	reviewed	-	CGA	Potency	-	2511	nM
O75874	BXGT005157	Isocitrate dehydrogenase [NADP] cytoplasmic	reviewed	-	IDH1	Potency	-	6	nM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC50	'='	80	nM
Q99700	BXGT019949	Ataxin-2	reviewed	Nucleic acid binding	ATXN2	Potency	-	39810	nM
P60843	BXGT011331	Eukaryotic initiation factor 4A-I	reviewed	-	Eif4a1	Activity	-	-	-
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC50	'='	4000	nM
P10630	BXGT007591	Eukaryotic initiation factor 4A-II	reviewed	-	Eif4a2	Activity	-	-	-
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	9	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	20	nM
Q13148	BXGT013318	TAR DNA-binding protein 43	reviewed	-	TARDBP	Potency	-	31622	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	3662	nM
Q9NUW8	BXGT021219	Tyrosyl-DNA phosphodiesterase 1	reviewed	Enzyme	TDP1	Potency	-	7	nM
Q16236	BXGT013624	Nuclear factor erythroid 2-related factor 2	reviewed	Enzyme	NFE2L2	Potency	-	14	nM
P19838	BXGT008526	Nuclear factor NF-kappa-B p105 subunit	reviewed	Transcription factor	NFKB1	IC50	'='	75	nM
O75496	BXGT005132	Geminin	reviewed	-	GMNN	Potency	-	7307	nM
Q04206	BXGT012754	Transcription factor p65	reviewed	Transcription factor	RELA	IC50	'='	70	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF04467	Aglaia odorata	Aglaia odorata	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}