Phenguignardic acid

Details

• Internal ID: e930d20a-d62f-496d-9309-366e2f316c37
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 2-benzyl-4-benzylidene-5-oxo-1,3-dioxolane-2-carboxylic acid
• InChI: InChI=1S/C18H14O5/c19-16-15(11-13-7-3-1-4-8-13)22-18(23-16,17(20)21)12-14-9-5-2-6-10-14/h1-11H,12H2,(H,20,21)
• InChI Key: OLOMGTHWMBYIQH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄O₅
• Molecular Weight: 310.30 g/mol
• Exact Mass: 310.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 2.62
• H-Bond Acceptor: 4
• 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	+	0.9415	94.15%
Caco-2	-	0.7028	70.28%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8443	84.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8781	87.81%
OATP1B3 inhibitior	+	0.9046	90.46%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4601	46.01%
P-glycoprotein inhibitior	-	0.8934	89.34%
P-glycoprotein substrate	-	0.9495	94.95%
CYP3A4 substrate	-	0.5797	57.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8709	87.09%
CYP3A4 inhibition	-	0.8687	86.87%
CYP2C9 inhibition	-	0.8430	84.30%
CYP2C19 inhibition	-	0.8450	84.50%
CYP2D6 inhibition	-	0.9581	95.81%
CYP1A2 inhibition	-	0.8811	88.11%
CYP2C8 inhibition	-	0.6186	61.86%
CYP inhibitory promiscuity	-	0.7952	79.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8771	87.71%
Carcinogenicity (trinary)	Danger	0.4484	44.84%
Eye corrosion	-	0.9765	97.65%
Eye irritation	+	0.6523	65.23%
Skin irritation	-	0.6240	62.40%
Skin corrosion	-	0.9274	92.74%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7083	70.83%
Micronuclear	+	0.6018	60.18%
Hepatotoxicity	+	0.7235	72.35%
skin sensitisation	-	0.6780	67.80%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7127	71.27%
Acute Oral Toxicity (c)	III	0.5331	53.31%
Estrogen receptor binding	+	0.5854	58.54%
Androgen receptor binding	+	0.6271	62.71%
Thyroid receptor binding	-	0.6120	61.20%
Glucocorticoid receptor binding	-	0.6537	65.37%
Aromatase binding	+	0.5826	58.26%
PPAR gamma	-	0.5866	58.66%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9713	97.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	93.72%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.14%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.56%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.02%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	82.85%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.96%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 72681011
• LOTUS: LTS0002414
• wikiData: Q77501793