Trivaric acid

Details

• Internal ID: b9ce3da9-777b-4af7-afcb-92a12ec7638c
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-[4-(2,4-dihydroxy-6-propylbenzoyl)oxy-2-hydroxy-6-propylbenzoyl]oxy-2-hydroxy-6-propylbenzoic acid
• InChI: InChI=1S/C30H32O10/c1-4-7-16-10-19(31)13-22(32)26(16)29(37)40-21-12-18(9-6-3)27(24(34)15-21)30(38)39-20-11-17(8-5-2)25(28(35)36)23(33)14-20/h10-15,31-34H,4-9H2,1-3H3,(H,35,36)
• InChI Key: PABQFZVSLPCEQH-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₂O₁₀
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.19954721 g/mol
• Topological Polar Surface Area (TPSA): 171.00 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 5.50
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 11

Synonyms

• BDBM50268461

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8900	89.00%
Caco-2	-	0.8077	80.77%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8962	89.62%
OATP2B1 inhibitior	-	0.7148	71.48%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.8409	84.09%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7548	75.48%
P-glycoprotein inhibitior	+	0.7621	76.21%
P-glycoprotein substrate	-	0.8765	87.65%
CYP3A4 substrate	-	0.5757	57.57%
CYP2C9 substrate	+	0.5523	55.23%
CYP2D6 substrate	-	0.8975	89.75%
CYP3A4 inhibition	-	0.7174	71.74%
CYP2C9 inhibition	+	0.7531	75.31%
CYP2C19 inhibition	-	0.5125	51.25%
CYP2D6 inhibition	-	0.7867	78.67%
CYP1A2 inhibition	+	0.5785	57.85%
CYP2C8 inhibition	+	0.5563	55.63%
CYP inhibitory promiscuity	+	0.5078	50.78%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7588	75.88%
Carcinogenicity (trinary)	Non-required	0.7189	71.89%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.8490	84.90%
Skin irritation	-	0.8420	84.20%
Skin corrosion	-	0.8590	85.90%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8349	83.49%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8875	88.75%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5189	51.89%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6718	67.18%
Acute Oral Toxicity (c)	III	0.5420	54.20%
Estrogen receptor binding	+	0.7662	76.62%
Androgen receptor binding	+	0.6501	65.01%
Thyroid receptor binding	-	0.5675	56.75%
Glucocorticoid receptor binding	+	0.7185	71.85%
Aromatase binding	+	0.6321	63.21%
PPAR gamma	+	0.7502	75.02%
Honey bee toxicity	-	0.8374	83.74%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	510 nM; 170 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.40%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.75%	91.11%
CHEMBL3194	P02766	Transthyretin	89.19%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.86%	90.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.56%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.53%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.73%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102307785
• LOTUS: LTS0013429
• wikiData: Q105204346