Applanatumol Z1

Details

• Internal ID: bd68a4b8-e6d1-4bf8-bb65-629c534b4231
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 3-(6-hydroxy-4-oxochromen-2-yl)propanoate
• InChI: InChI=1S/C13H12O5/c1-17-13(16)5-3-9-7-11(15)10-6-8(14)2-4-12(10)18-9/h2,4,6-7,14H,3,5H2,1H3
• InChI Key: LAUXPHGTNJTILD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• RefChem:113515
• CHEBI:202928
• methyl 3-(6-hydroxy-4-oxochromen-2-yl)propanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9654	96.54%
Caco-2	-	0.6012	60.12%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6807	68.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8260	82.60%
OATP1B3 inhibitior	+	0.9635	96.35%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8718	87.18%
P-glycoprotein inhibitior	-	0.9099	90.99%
P-glycoprotein substrate	-	0.6823	68.23%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6277	62.77%
CYP2D6 substrate	-	0.8539	85.39%
CYP3A4 inhibition	-	0.8041	80.41%
CYP2C9 inhibition	-	0.8200	82.00%
CYP2C19 inhibition	-	0.7610	76.10%
CYP2D6 inhibition	-	0.9253	92.53%
CYP1A2 inhibition	+	0.6262	62.62%
CYP2C8 inhibition	+	0.4854	48.54%
CYP inhibitory promiscuity	-	0.8503	85.03%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6122	61.22%
Eye corrosion	-	0.9622	96.22%
Eye irritation	-	0.5981	59.81%
Skin irritation	-	0.7465	74.65%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7411	74.11%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.9532	95.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7947	79.47%
Acute Oral Toxicity (c)	III	0.7786	77.86%
Estrogen receptor binding	+	0.7707	77.07%
Androgen receptor binding	+	0.7709	77.09%
Thyroid receptor binding	-	0.5545	55.45%
Glucocorticoid receptor binding	+	0.7297	72.97%
Aromatase binding	+	0.6849	68.49%
PPAR gamma	+	0.7858	78.58%
Honey bee toxicity	-	0.9202	92.02%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8190	81.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.91%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.51%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.60%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.31%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.55%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.50%	89.00%
CHEMBL2535	P11166	Glucose transporter	85.26%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.10%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.02%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584704
• LOTUS: LTS0149862
• wikiData: Q77374352