Lachnone A

Details

• Internal ID: fe0e0ab0-e3c8-4be7-9027-cedca1bfd0c3
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3,5-dihydroxy-2,7-dimethylchromen-4-one
• InChI: InChI=1S/C11H10O4/c1-5-3-7(12)9-8(4-5)15-6(2)10(13)11(9)14/h3-4,12-13H,1-2H3
• InChI Key: BUDFSMORTDVVOU-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 903892-99-9
• LachnoneA
• 3,5-dihydroxy-2,7-dimethylchromen-4-one
• 3,5-dihydroxy-2,7-dimethyl-4H-chromen-4-one
• CHEMBL451167
• HY-126202
• 3,5-dihydroxy-2,7-dimethylbenzopyran-4-one
• CS-0092592

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	+	0.5246	52.46%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7650	76.50%
OATP2B1 inhibitior	-	0.8619	86.19%
OATP1B1 inhibitior	+	0.8651	86.51%
OATP1B3 inhibitior	+	0.9746	97.46%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7589	75.89%
P-glycoprotein inhibitior	-	0.9369	93.69%
P-glycoprotein substrate	-	0.9534	95.34%
CYP3A4 substrate	-	0.5705	57.05%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	-	0.6912	69.12%
CYP2C9 inhibition	+	0.5192	51.92%
CYP2C19 inhibition	-	0.5761	57.61%
CYP2D6 inhibition	-	0.8550	85.50%
CYP1A2 inhibition	+	0.9696	96.96%
CYP2C8 inhibition	-	0.8234	82.34%
CYP inhibitory promiscuity	+	0.5198	51.98%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6617	66.17%
Eye corrosion	-	0.9821	98.21%
Eye irritation	+	0.9297	92.97%
Skin irritation	+	0.5181	51.81%
Skin corrosion	-	0.9566	95.66%
Ames mutagenesis	+	0.5936	59.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7950	79.50%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.8187	81.87%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6506	65.06%
Acute Oral Toxicity (c)	III	0.6168	61.68%
Estrogen receptor binding	+	0.6301	63.01%
Androgen receptor binding	+	0.5906	59.06%
Thyroid receptor binding	-	0.6227	62.27%
Glucocorticoid receptor binding	+	0.7352	73.52%
Aromatase binding	-	0.5238	52.38%
PPAR gamma	+	0.6633	66.33%
Honey bee toxicity	-	0.9568	95.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9177	91.77%

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	97.09%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.78%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.80%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	92.20%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.09%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	88.93%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.03%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.14%	99.23%
CHEMBL3194	P02766	Transthyretin	82.62%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.88%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.32%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11672906
• LOTUS: LTS0208881
• wikiData: Q77514799