Lasallic acid

Details

• Internal ID: 0dda94cd-7cff-49d0-aa17-892c39308149
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 3-[4-(2,4-dihydroxy-6-methylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]oxy-2,4-dihydroxy-6-methylbenzoic acid
• InChI: InChI=1S/C24H20O11/c1-9-4-12(25)7-14(26)17(9)23(32)34-13-5-10(2)18(15(27)8-13)24(33)35-21-16(28)6-11(3)19(20(21)29)22(30)31/h4-8,25-29H,1-3H3,(H,30,31)
• InChI Key: KAFPHZZQRJCPMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₀O₁₁
• Molecular Weight: 484.40 g/mol
• Exact Mass: 484.10056145 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 10
• H-Bond Donor: 6
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9225	92.25%
Caco-2	-	0.6900	69.00%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	0.5715	57.15%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	-	0.5529	55.29%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4522	45.22%
P-glycoprotein inhibitior	+	0.6008	60.08%
P-glycoprotein substrate	-	0.9441	94.41%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6130	61.30%
CYP2D6 substrate	-	0.9089	90.89%
CYP3A4 inhibition	-	0.8463	84.63%
CYP2C9 inhibition	-	0.6673	66.73%
CYP2C19 inhibition	-	0.9030	90.30%
CYP2D6 inhibition	-	0.8988	89.88%
CYP1A2 inhibition	-	0.6817	68.17%
CYP2C8 inhibition	+	0.4879	48.79%
CYP inhibitory promiscuity	-	0.7352	73.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7708	77.08%
Carcinogenicity (trinary)	Non-required	0.7045	70.45%
Eye corrosion	-	0.9879	98.79%
Eye irritation	-	0.7369	73.69%
Skin irritation	-	0.8066	80.66%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.7154	71.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8199	81.99%
Micronuclear	+	0.7100	71.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5392	53.92%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6375	63.75%
Acute Oral Toxicity (c)	III	0.6681	66.81%
Estrogen receptor binding	+	0.7710	77.10%
Androgen receptor binding	+	0.6445	64.45%
Thyroid receptor binding	-	0.4946	49.46%
Glucocorticoid receptor binding	+	0.7142	71.42%
Aromatase binding	+	0.5795	57.95%
PPAR gamma	+	0.6282	62.82%
Honey bee toxicity	-	0.7609	76.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9919	99.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.74%	99.15%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.49%	91.11%
CHEMBL3194	P02766	Transthyretin	92.75%	90.71%
CHEMBL4208	P20618	Proteasome component C5	89.71%	90.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.31%	94.42%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	87.21%	95.70%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.56%	99.17%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.99%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.76%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	83.49%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.30%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.17%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.98%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.44%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101995279
• LOTUS: LTS0005306
• wikiData: Q77423719