Lusitanic acid

Details

• Internal ID: f93be0dd-86a7-43d5-bbf0-02c4a886e6e0
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters
• IUPAC Name: methyl 13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carboxylate
• InChI: InChI=1S/C20H16O10/c1-6-5-8(26-3)10(17(22)27-4)15-9(6)18(23)29-14-7(2)13(21)11-12(16(14)28-15)20(25)30-19(11)24/h5,20-21,25H,1-4H3
• InChI Key: MQDDEDPDQWWJHK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₆O₁₀
• Molecular Weight: 416.30 g/mol
• Exact Mass: 416.07434670 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 10
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9633	96.33%
Caco-2	+	0.5996	59.96%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7209	72.09%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3699	36.99%
OATP1B3 inhibitior	-	0.5316	53.16%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6265	62.65%
P-glycoprotein inhibitior	-	0.5777	57.77%
P-glycoprotein substrate	-	0.7012	70.12%
CYP3A4 substrate	+	0.5914	59.14%
CYP2C9 substrate	-	0.5815	58.15%
CYP2D6 substrate	-	0.8576	85.76%
CYP3A4 inhibition	-	0.7345	73.45%
CYP2C9 inhibition	-	0.7529	75.29%
CYP2C19 inhibition	-	0.6610	66.10%
CYP2D6 inhibition	-	0.8587	85.87%
CYP1A2 inhibition	-	0.6968	69.68%
CYP2C8 inhibition	+	0.7438	74.38%
CYP inhibitory promiscuity	-	0.6351	63.51%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9543	95.43%
Carcinogenicity (trinary)	Danger	0.4586	45.86%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.4914	49.14%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7595	75.95%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.5271	52.71%
skin sensitisation	-	0.8633	86.33%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7512	75.12%
Acute Oral Toxicity (c)	II	0.6115	61.15%
Estrogen receptor binding	+	0.7787	77.87%
Androgen receptor binding	-	0.4860	48.60%
Thyroid receptor binding	-	0.5087	50.87%
Glucocorticoid receptor binding	+	0.7140	71.40%
Aromatase binding	+	0.5313	53.13%
PPAR gamma	+	0.7337	73.37%
Honey bee toxicity	-	0.8815	88.15%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9774	97.74%

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	98.24%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.71%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.45%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.44%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.59%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.49%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.00%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.40%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.07%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.85%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.52%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.60%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	80.01%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102242531
• LOTUS: LTS0001243
• wikiData: Q77422162