Lecanorin F

Details

• Internal ID: a43de0b0-f49e-4676-87b6-6d1fb05c1e40
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: (3-hydroxy-2,5-dimethylphenyl) 2,4-dihydroxy-6-methylbenzoate
• InChI: InChI=1S/C16H16O5/c1-8-4-12(18)10(3)14(5-8)21-16(20)15-9(2)6-11(17)7-13(15)19/h4-7,17-19H,1-3H3
• InChI Key: CCEOVCDVGADDPO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 2.95
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	+	0.8674	86.74%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8876	88.76%
OATP2B1 inhibitior	-	0.5690	56.90%
OATP1B1 inhibitior	+	0.9591	95.91%
OATP1B3 inhibitior	-	0.2965	29.65%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7568	75.68%
P-glycoprotein inhibitior	-	0.8237	82.37%
P-glycoprotein substrate	-	0.9441	94.41%
CYP3A4 substrate	-	0.5344	53.44%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.6637	66.37%
CYP2C9 inhibition	-	0.5522	55.22%
CYP2C19 inhibition	-	0.6622	66.22%
CYP2D6 inhibition	-	0.9366	93.66%
CYP1A2 inhibition	+	0.5576	55.76%
CYP2C8 inhibition	+	0.5172	51.72%
CYP inhibitory promiscuity	+	0.5681	56.81%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7482	74.82%
Carcinogenicity (trinary)	Non-required	0.7167	71.67%
Eye corrosion	-	0.9848	98.48%
Eye irritation	+	0.9071	90.71%
Skin irritation	-	0.7765	77.65%
Skin corrosion	-	0.9649	96.49%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5316	53.16%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8661	86.61%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.5164	51.64%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5547	55.47%
Acute Oral Toxicity (c)	III	0.6874	68.74%
Estrogen receptor binding	+	0.7890	78.90%
Androgen receptor binding	+	0.5330	53.30%
Thyroid receptor binding	+	0.5673	56.73%
Glucocorticoid receptor binding	+	0.7110	71.10%
Aromatase binding	+	0.7522	75.22%
PPAR gamma	+	0.6642	66.42%
Honey bee toxicity	-	0.8166	81.66%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9917	99.17%

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	90.89%	91.11%
CHEMBL3194	P02766	Transthyretin	89.62%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.29%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL4208	P20618	Proteasome component C5	86.96%	90.00%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.23%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.47%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.70%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.82%	95.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.49%	97.21%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.49%	93.65%
CHEMBL340	P08684	Cytochrome P450 3A4	80.22%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587577
• LOTUS: LTS0188805
• wikiData: Q77569594