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

Details

• Internal ID: 64efd150-8990-4854-a0a3-d54fb9549d4c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 3-(5-methoxy-2,2-dimethylchromen-6-yl)propanoic acid
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2OC)CCC(=O)O)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2OC)CCC(=O)O)C
• InChI: InChI=1S/C15H18O4/c1-15(2)9-8-11-12(19-15)6-4-10(14(11)18-3)5-7-13(16)17/h4,6,8-9H,5,7H2,1-3H3,(H,16,17)
• InChI Key: SIJDUTBXZTVJLZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₄
• Molecular Weight: 262.30 g/mol
• Exact Mass: 262.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.90
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.8974	89.74%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7728	77.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9209	92.09%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6668	66.68%
P-glycoprotein inhibitior	-	0.9674	96.74%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5274	52.74%
CYP2C9 substrate	-	0.6165	61.65%
CYP2D6 substrate	-	0.8113	81.13%
CYP3A4 inhibition	-	0.7804	78.04%
CYP2C9 inhibition	-	0.8718	87.18%
CYP2C19 inhibition	-	0.8394	83.94%
CYP2D6 inhibition	-	0.9257	92.57%
CYP1A2 inhibition	-	0.7795	77.95%
CYP2C8 inhibition	-	0.6857	68.57%
CYP inhibitory promiscuity	-	0.8058	80.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5896	58.96%
Eye corrosion	-	0.9871	98.71%
Eye irritation	+	0.5539	55.39%
Skin irritation	-	0.7467	74.67%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4502	45.02%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5160	51.60%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7064	70.64%
Acute Oral Toxicity (c)	III	0.4565	45.65%
Estrogen receptor binding	+	0.5909	59.09%
Androgen receptor binding	-	0.6800	68.00%
Thyroid receptor binding	-	0.5093	50.93%
Glucocorticoid receptor binding	+	0.5548	55.48%
Aromatase binding	-	0.4833	48.33%
PPAR gamma	+	0.8656	86.56%
Honey bee toxicity	-	0.9282	92.82%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	0.8597	85.97%

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	97.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.46%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.31%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.29%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	91.26%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.07%	99.17%
CHEMBL4208	P20618	Proteasome component C5	86.03%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.27%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.48%	95.56%

Plants that contains it

• Hortia oreadica

Cross-Links

• PubChem: 15038306
• LOTUS: LTS0085866
• wikiData: Q104197329