[(3Z,5E)-4-hydroxy-7-methoxy-2,7-dioxohepta-3,5-dienyl] benzoate

Details

• Internal ID: 7ad24c3a-e51b-4a4d-abc2-c529fe31a8f4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3Z,5E)-4-hydroxy-7-methoxy-2,7-dioxohepta-3,5-dienyl] benzoate
• InChI: InChI=1S/C15H14O6/c1-20-14(18)8-7-12(16)9-13(17)10-21-15(19)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3/b8-7+,12-9-
• InChI Key: BNIGGIYWRUVJRF-GHYOLMRSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.58
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9307	93.07%
Caco-2	-	0.5756	57.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.9014	90.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9438	94.38%
OATP1B3 inhibitior	+	0.9615	96.15%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7004	70.04%
P-glycoprotein inhibitior	-	0.9241	92.41%
P-glycoprotein substrate	-	0.8876	88.76%
CYP3A4 substrate	-	0.5863	58.63%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.9325	93.25%
CYP2C9 inhibition	-	0.6983	69.83%
CYP2C19 inhibition	-	0.8048	80.48%
CYP2D6 inhibition	-	0.9019	90.19%
CYP1A2 inhibition	-	0.7659	76.59%
CYP2C8 inhibition	+	0.5384	53.84%
CYP inhibitory promiscuity	-	0.7899	78.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7245	72.45%
Carcinogenicity (trinary)	Non-required	0.7246	72.46%
Eye corrosion	-	0.9390	93.90%
Eye irritation	+	0.5572	55.72%
Skin irritation	-	0.6950	69.50%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6979	69.79%
Micronuclear	-	0.6508	65.08%
Hepatotoxicity	-	0.5841	58.41%
skin sensitisation	-	0.5666	56.66%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6444	64.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7290	72.90%
Acute Oral Toxicity (c)	III	0.4909	49.09%
Estrogen receptor binding	+	0.8564	85.64%
Androgen receptor binding	+	0.7125	71.25%
Thyroid receptor binding	-	0.7597	75.97%
Glucocorticoid receptor binding	-	0.4768	47.68%
Aromatase binding	+	0.7584	75.84%
PPAR gamma	-	0.6980	69.80%
Honey bee toxicity	-	0.9463	94.63%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8242	82.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.41%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	92.05%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.37%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.64%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.26%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.53%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.40%	100.00%
CHEMBL5028	O14672	ADAM10	80.91%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10039834
• LOTUS: LTS0042220
• wikiData: Q104938808