Boropinic Acid

Details

• Internal ID: 96b0c00f-0496-4e6d-aaf7-0c00ef8c3f2e
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid
• InChI: InChI=1S/C15H18O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+
• InChI Key: DFEYQZMFSVQTGR-FNORWQNLSA-N
• Popularity: 16 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: 3.30
• Atomic LogP (AlogP): 3.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic Acid
• (E)-3-(3-methoxy-4-(3-methylbut-2-enoxy)phenyl)prop-2-enoic acid
• RefChem:121048
• CHEMBL218105
• SCHEMBL16792175
• AKOS009042477
• (2e)-3-{3-methoxy-4-[(3-methylbut-2-enyl)oxy]phenyl}prop-2-enoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9939	99.39%
Caco-2	+	0.9169	91.69%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8850	88.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9479	94.79%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6596	65.96%
P-glycoprotein inhibitior	-	0.9342	93.42%
P-glycoprotein substrate	-	0.8597	85.97%
CYP3A4 substrate	-	0.5652	56.52%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8761	87.61%
CYP3A4 inhibition	-	0.7800	78.00%
CYP2C9 inhibition	-	0.5934	59.34%
CYP2C19 inhibition	-	0.5230	52.30%
CYP2D6 inhibition	-	0.7953	79.53%
CYP1A2 inhibition	+	0.5451	54.51%
CYP2C8 inhibition	+	0.6677	66.77%
CYP inhibitory promiscuity	-	0.6095	60.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7195	71.95%
Carcinogenicity (trinary)	Non-required	0.7527	75.27%
Eye corrosion	-	0.9762	97.62%
Eye irritation	+	0.7925	79.25%
Skin irritation	-	0.6923	69.23%
Skin corrosion	-	0.9767	97.67%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4022	40.22%
Micronuclear	-	0.6971	69.71%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.6572	65.72%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.7389	73.89%
Acute Oral Toxicity (c)	III	0.6109	61.09%
Estrogen receptor binding	+	0.7320	73.20%
Androgen receptor binding	+	0.7626	76.26%
Thyroid receptor binding	+	0.6000	60.00%
Glucocorticoid receptor binding	-	0.7161	71.61%
Aromatase binding	+	0.7155	71.55%
PPAR gamma	+	0.6185	61.85%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7207	72.07%
Fish aquatic toxicity	+	0.9895	98.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.32%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.92%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.03%	99.17%
CHEMBL4208	P20618	Proteasome component C5	87.89%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.63%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.40%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.58%	90.24%
CHEMBL2535	P11166	Glucose transporter	83.17%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.11%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.96%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%

Plants that contains it

• Boronia pinnata

Cross-Links

• PubChem: 10682896
• NPASS: NPC37858
• LOTUS: LTS0010482
• wikiData: Q104977822