3-(5,8-Dimethoxy-2,2-dimethylchromen-6-yl)propanoic acid

Details

• Internal ID: f7f2710b-4732-45de-b4f0-d99156112a3c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 3-(5,8-dimethoxy-2,2-dimethylchromen-6-yl)propanoic acid
• InChI: InChI=1S/C16H20O5/c1-16(2)8-7-11-14(20-4)10(5-6-13(17)18)9-12(19-3)15(11)21-16/h7-9H,5-6H2,1-4H3,(H,17,18)
• InChI Key: UZGOITOPDCINDU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₅
• Molecular Weight: 292.33 g/mol
• Exact Mass: 292.13107373 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9773	97.73%
Caco-2	+	0.8918	89.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7146	71.46%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8756	87.56%
OATP1B3 inhibitior	+	0.8979	89.79%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.6402	64.02%
P-glycoprotein inhibitior	-	0.9344	93.44%
P-glycoprotein substrate	-	0.8076	80.76%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8113	81.13%
CYP3A4 inhibition	-	0.7789	77.89%
CYP2C9 inhibition	-	0.9004	90.04%
CYP2C19 inhibition	-	0.8420	84.20%
CYP2D6 inhibition	-	0.9168	91.68%
CYP1A2 inhibition	-	0.7731	77.31%
CYP2C8 inhibition	-	0.5886	58.86%
CYP inhibitory promiscuity	-	0.8450	84.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5711	57.11%
Eye corrosion	-	0.9875	98.75%
Eye irritation	+	0.5585	55.85%
Skin irritation	-	0.7288	72.88%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5604	56.04%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5410	54.10%
skin sensitisation	-	0.7987	79.87%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6915	69.15%
Acute Oral Toxicity (c)	III	0.5130	51.30%
Estrogen receptor binding	+	0.7179	71.79%
Androgen receptor binding	-	0.6154	61.54%
Thyroid receptor binding	-	0.6070	60.70%
Glucocorticoid receptor binding	+	0.6572	65.72%
Aromatase binding	-	0.4942	49.42%
PPAR gamma	+	0.7768	77.68%
Honey bee toxicity	-	0.8901	89.01%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7955	79.55%
Fish aquatic toxicity	+	0.8181	81.81%

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	98.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.57%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.89%	98.95%
CHEMBL4208	P20618	Proteasome component C5	87.08%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.76%	85.14%
CHEMBL340	P08684	Cytochrome P450 3A4	83.08%	91.19%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.61%	89.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.57%	92.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%

Plants that contains it

• Hortia oreadica

Cross-Links

• PubChem: 90762383
• LOTUS: LTS0155153
• wikiData: Q104199110