Altenuic acid IV

Details

• Internal ID: 523526b7-3685-4c7d-a6e7-603faa13f841
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acids
• IUPAC Name: (2E,4Z)-3-(2-carboxy-3-hydroxy-5-methoxyphenyl)-4-methylhexa-2,4-dienedioic acid
• InChI: InChI=1S/C15H14O8/c1-7(3-12(17)18)9(6-13(19)20)10-4-8(23-2)5-11(16)14(10)15(21)22/h3-6,16H,1-2H3,(H,17,18)(H,19,20)(H,21,22)/b7-3-,9-6+
• InChI Key: KGXDIJIFQJMADP-UZQZEERZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₈
• Molecular Weight: 322.27 g/mol
• Exact Mass: 322.06886740 g/mol
• Topological Polar Surface Area (TPSA): 141.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.60
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9663	96.63%
Caco-2	+	0.5451	54.51%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8169	81.69%
OATP2B1 inhibitior	-	0.7014	70.14%
OATP1B1 inhibitior	+	0.8722	87.22%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9338	93.38%
BSEP inhibitior	+	0.5799	57.99%
P-glycoprotein inhibitior	-	0.8652	86.52%
P-glycoprotein substrate	-	0.9401	94.01%
CYP3A4 substrate	-	0.5946	59.46%
CYP2C9 substrate	+	0.5656	56.56%
CYP2D6 substrate	-	0.8940	89.40%
CYP3A4 inhibition	-	0.8672	86.72%
CYP2C9 inhibition	+	0.6671	66.71%
CYP2C19 inhibition	+	0.6405	64.05%
CYP2D6 inhibition	-	0.8828	88.28%
CYP1A2 inhibition	+	0.5307	53.07%
CYP2C8 inhibition	-	0.6113	61.13%
CYP inhibitory promiscuity	-	0.6035	60.35%
UGT catelyzed	+	0.6362	63.62%
Carcinogenicity (binary)	-	0.6890	68.90%
Carcinogenicity (trinary)	Non-required	0.6834	68.34%
Eye corrosion	-	0.9386	93.86%
Eye irritation	+	0.6395	63.95%
Skin irritation	-	0.5741	57.41%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6699	66.99%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6111	61.11%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.7080	70.80%
Acute Oral Toxicity (c)	II	0.4618	46.18%
Estrogen receptor binding	+	0.6246	62.46%
Androgen receptor binding	+	0.6214	62.14%
Thyroid receptor binding	-	0.6340	63.40%
Glucocorticoid receptor binding	+	0.6650	66.50%
Aromatase binding	-	0.6986	69.86%
PPAR gamma	+	0.5562	55.62%
Honey bee toxicity	-	0.8739	87.39%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9842	98.42%

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	94.87%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.25%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.37%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.68%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.24%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL4208	P20618	Proteasome component C5	86.35%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	84.49%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.96%	91.07%
CHEMBL4040	P28482	MAP kinase ERK2	82.62%	83.82%
CHEMBL2535	P11166	Glucose transporter	82.61%	98.75%
CHEMBL3194	P02766	Transthyretin	81.29%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682327
• LOTUS: LTS0235361
• wikiData: Q105141024