ulexone A

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	4e27bf36-c918-433a-8500-02b07a65148a
Taxonomy	Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name	3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-8-(3-methylbut-2-enyl)chromen-4-one
SMILES (Canonical)	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
SMILES (Isomeric)	CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC4=C(C=C3)OC(C=C4)(C)C)C
InChI	InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-20(27)22-23(28)18(13-29-24(17)22)15-6-8-21-16(11-15)9-10-25(3,4)30-21/h5-6,8-13,26-27H,7H2,1-4H3
InChI Key	ZPJWXFWZRLIDMC-UHFFFAOYSA-N
Popularity	3 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₂₅H₂₄O₅
Molecular Weight	404.50 g/mol
Exact Mass	404.16237386 g/mol
Topological Polar Surface Area (TPSA)	76.00 Å²
XlogP	5.90
Atomic LogP (AlogP)	5.56
H-Bond Acceptor	5
H-Bond Donor	2
Rotatable Bonds	3

Synonyms

Top

5,7-Dihydroxy-8-prenyl-6'',6''-dimethylpyrano[2'',3'':4',3']isoflavone

CHEMBL461062

LMPK12050211

3-(2,2-dimethyl-2h-1-benzopyran-6-yl)-5 ,7-dihydroxy-8-(3-methyl-2-butenyl)-4h-1-benzopyran-4-one

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	-	0.6199	61.99%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7507	75.07%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.9054	90.54%
OATP1B3 inhibitior	+	0.8920	89.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9640	96.40%
P-glycoprotein inhibitior	+	0.7743	77.43%
P-glycoprotein substrate	-	0.6175	61.75%
CYP3A4 substrate	+	0.6373	63.73%
CYP2C9 substrate	-	0.5948	59.48%
CYP2D6 substrate	-	0.8144	81.44%
CYP3A4 inhibition	-	0.7419	74.19%
CYP2C9 inhibition	+	0.9074	90.74%
CYP2C19 inhibition	+	0.9006	90.06%
CYP2D6 inhibition	-	0.8954	89.54%
CYP1A2 inhibition	-	0.5087	50.87%
CYP2C8 inhibition	+	0.6655	66.55%
CYP inhibitory promiscuity	+	0.8755	87.55%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6594	65.94%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.6411	64.11%
Skin irritation	-	0.7281	72.81%
Skin corrosion	-	0.9272	92.72%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7457	74.57%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7315	73.15%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.6433	64.33%
Estrogen receptor binding	+	0.9642	96.42%
Androgen receptor binding	+	0.8048	80.48%
Thyroid receptor binding	+	0.7775	77.75%
Glucocorticoid receptor binding	+	0.9094	90.94%
Aromatase binding	+	0.7122	71.22%
PPAR gamma	+	0.9166	91.66%
Honey bee toxicity	-	0.8036	80.36%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Top

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.00%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.35%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.86%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.68%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	90.45%	94.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	88.41%	91.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.14%	94.45%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.57%	97.28%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.32%	91.71%
CHEMBL4208	P20618	Proteasome component C5	82.44%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.71%	99.15%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.47%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	81.01%	90.17%

Plants that contains it

Top

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Brachypterum scandens