acompound

Showing entry for Calotropin

　　　　　　　　　　　　　　　

General Compound Information
BXGC Id	BXGC0033727
Compound Name	Calotropin
Structure
Formula	C29H40O9
InchiKey	OWPWFVVPBYFKBG-NYVHBPEFSA-N
SMILES	O=C[C@]12C[C@H]3O[C@@]4(O)[C@@H](O)C[C@H](O[C@H]4O[C@@H]3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C
Inchi	InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
IUPAC
Molecular Weight	532.27
Pubchem Id	16142
Chembl Id	CHEMBL495949

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
P49810	BXGT010747	Presenilin-2	reviewed	Enzyme	PSEN2	Activity	-	-	-
Q92542	BXGT019354	Nicastrin	reviewed	-	NCSTN	Activity	-	-	-
P49768	BXGT010740	Presenilin-1	reviewed	Enzyme	PSEN1	Activity	-	-	-
Q8WW43	BXGT018998	Gamma-secretase subunit APH-1B	reviewed	Enzyme modulator	APH1B	Activity	-	-	-
Q9NZ42	BXGT021268	Gamma-secretase subunit PEN-2	reviewed	-	PSENEN	Activity	-	-	-
Q96BI3	BXGT019623	Gamma-secretase subunit APH-1A	reviewed	Enzyme modulator	APH1A	Activity	-	-	-
P46531	BXGT010526	Neurogenic locus notch homolog protein 1	reviewed	-	NOTCH1	Inhibition	-	-	-
P46531	BXGT010526	Neurogenic locus notch homolog protein 1	reviewed	-	NOTCH1	IC50	'='	800	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF03325	Hyperbaena columbica	Hyperbaena columbica	Others
BXGF04222	Viburnum grandifolium	Viburnum grandifolium	Others
BXGF04942	Calotropis gigantea	Calotropis gigantea	Medicinal Plant
BXGF05076	Anemone narcissiflora	Anemone narcissiflora	Medicinal Plant
BXGF06170	Asclepias curassavica	Asclepias curassavica	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}