Ustalic acid

Details

• Internal ID: 75386d4d-34c3-4451-9f6c-411c5ffbbe51
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (2E)-2-[(5E)-5-[carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetic acid
• InChI: InChI=1S/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/b16-14+,17-15+
• InChI Key: KEGGPAWMZOAQMC-YXLFCKQPSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₄O₆
• Molecular Weight: 338.30 g/mol
• Exact Mass: 338.07903816 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.98
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL469282
• KEGGPAWMZOAQMC-YXLFCKQPSA-
• Q15427953
• (2E)-2-[(5E)-5-[carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetic acid
• InChI=1/C19H14O6/c20-18(21)14(12-7-3-1-4-8-12)16-17(25-11-24-16)15(19(22)23)13-9-5-2-6-10-13/h1-10H,11H2,(H,20,21)(H,22,23)/b16-14+,17-15+

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9411	94.11%
Caco-2	-	0.6033	60.33%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8105	81.05%
OATP2B1 inhibitior	-	0.7185	71.85%
OATP1B1 inhibitior	+	0.9694	96.94%
OATP1B3 inhibitior	+	0.9241	92.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7606	76.06%
P-glycoprotein inhibitior	-	0.6847	68.47%
P-glycoprotein substrate	-	0.9918	99.18%
CYP3A4 substrate	-	0.7676	76.76%
CYP2C9 substrate	-	0.7953	79.53%
CYP2D6 substrate	-	0.8973	89.73%
CYP3A4 inhibition	-	0.7057	70.57%
CYP2C9 inhibition	-	0.5588	55.88%
CYP2C19 inhibition	-	0.5553	55.53%
CYP2D6 inhibition	-	0.8992	89.92%
CYP1A2 inhibition	+	0.6020	60.20%
CYP2C8 inhibition	-	0.8288	82.88%
CYP inhibitory promiscuity	+	0.6704	67.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8371	83.71%
Carcinogenicity (trinary)	Non-required	0.5386	53.86%
Eye corrosion	-	0.9819	98.19%
Eye irritation	+	0.9620	96.20%
Skin irritation	-	0.6652	66.52%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7437	74.37%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.7203	72.03%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5317	53.17%
Acute Oral Toxicity (c)	III	0.5154	51.54%
Estrogen receptor binding	+	0.5302	53.02%
Androgen receptor binding	+	0.7254	72.54%
Thyroid receptor binding	-	0.5641	56.41%
Glucocorticoid receptor binding	-	0.6105	61.05%
Aromatase binding	-	0.6114	61.14%
PPAR gamma	+	0.6588	65.88%
Honey bee toxicity	-	0.9793	97.93%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9855	98.55%

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	92.08%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.62%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.72%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.25%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.52%	95.50%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.46%	87.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.28%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21680754
• LOTUS: LTS0245047
• wikiData: Q15427953