acompound

Showing entry for Demethylregelin

General Compound Information
BXGC Id	BXGC0013031
Compound Name	Demethylregelin
Structure
Formula	C30H46O4
InchiKey	QGMNTKNSMLYTKS-BHHXOIJJSA-N
SMILES	OC(=O)[C@@H]1C[C@H](O)[C@]2([C@@H]([C@H]1C)C1=CC[C@H]3[C@@]([C@@]1(CC2)C)(C)CC[C@@H]1[C@]3(C)CCC(=O)C1(C)C)C
Inchi	InChI=1S/C30H46O4/c1-17-18(25(33)34)16-23(32)28(5)14-15-29(6)19(24(17)28)8-9-21-27(4)12-11-22(31)26(2,3)20(27)10-13-30(21,29)7/h8,17-18,20-21,23-24,32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,23-,24-,27-,28-,29+,30+/m0/s1
IUPAC	(1R,2R,4S,4aR,6aR,6aS,6bR,8aR,12aR,14bS)-4-hydroxy-1,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-1,2,3,4,5,6,6a,7,8,8a,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
Molecular Weight	470.34
Pubchem Id	44559663
Chembl Id	CHEMBL518044

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

50242250

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	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed		Akr1b1	-	>100000	-	-

CHEMBL

CHEMBL518044

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
P07943	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed	-	Akr1b1	Inhibition	'='	26	%
P07943	BXGT006700	Aldo-keto reductase family 1 member B1	reviewed	-	Akr1b1	IC50	'>'	100000	nM

Foods containing the compound

Foods

BXGF Id	Food Name	Scientific Name	Food Group
BXGF Id	Food Name	Scientific Name	Food Group
BXGF01196	Elaeagnus commutata	Elaeagnus commutata	Medicinal Plant
BXGF01263	Adenopeltis colliguaya	Adenopeltis colliguaya	Others
BXGF01372	Quercus mongolica	Quercus mongolica	Medicinal Plant
BXGF01380	Cneorum pulverulentum	Cneorum pulverulentum	Medicinal Plant
BXGF01446	Perityle vaseyi	Perityle vaseyi	Others
BXGF01566	Pedicularis condensata	Pedicularis condensata	Others
BXGF01605	Palafoxia rosea	Palafoxia rosea	Others
BXGF01643	Chrozophora obliqua	Chrozophora obliqua	Medicinal Plant
BXGF01717	Senecio flavus	Senecio flavus	Medicinal Plant
BXGF01749	Salvia coulteri	Salvia coulteri	Others
BXGF01855	Porella swartziana	Porella swartziana	Others
BXGF01948	Meconopsis napaulensis	Meconopsis napaulensis	Medicinal Plant
BXGF01968	Rheum webbianum	Rheum webbianum	Medicinal Plant
BXGF01999	Mascarenhasia arborescens	Mascarenhasia arborescens	Others
BXGF02029	Eucalyptus flocktoniae	Eucalyptus flocktoniae	Others
BXGF02057	Kummerowia striata	Kummerowia striata	Medicinal Plant
BXGF02112	Thymbra spicata	Thymbra spicata	Medicinal Plant
BXGF02135	Phoebe formosana	Phoebe formosana	Others
BXGF02153	Sida cordifolia	Sida cordifolia	Medicinal Plant
BXGF02258	Millettia conraui	Millettia conraui	Medicinal Plant
BXGF02278	Centaurea seridis	Centaurea seridis	Others
BXGF02309	Flindersia brayleyana	Flindersia brayleyana	Others
BXGF02335	Satureja cuneifolia	Satureja cuneifolia	Human Edible Plant
BXGF02358	Consolida ajacis	Consolida ajacis	Medicinal Plant
BXGF03623	Heracleum sphondylium	Heracleum sphondylium	Medicinal Plant
BXGF03666	Bituminaria bituminosa	Bituminaria bituminosa	Medicinal Plant
BXGF04140	Dalbergia stipulacea	Dalbergia stipulacea	Medicinal Plant
BXGF05080	Jungermannia obovata	Jungermannia obovata	Others
BXGF05394	Turraeanthus mannii	Turraeanthus mannii	Others
BXGF05430	Coleus garckeanus	Coleus garckeanus	Others
BXGF05490	Solanum sisymbriifolium	Solanum sisymbriifolium	Medicinal Plant
BXGF05519	Gerbera piloselloides	Gerbera piloselloides	Medicinal Plant
BXGF05849	Salacia chinensis	Salacia chinensis	Medicinal Plant
BXGF06285	Merremia umbellata	Merremia umbellata	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}