Chaetosemin J

Details

• Internal ID: b7641d41-67ba-4d35-ada1-febd05c45546
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 6-[(3,5-dihydroxyphenyl)methyl]-2,3-dimethylpyran-4-one
• InChI: InChI=1S/C14H14O4/c1-8-9(2)18-13(7-14(8)17)5-10-3-11(15)6-12(16)4-10/h3-4,6-7,15-16H,5H2,1-2H3
• InChI Key: DEPQJYWYBLACLX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 6-[(3,5-dihydroxyphenyl)methyl]-2,3-dimethylpyran-4-one
• 6-((3,5-dihydroxyphenyl)methyl)-2,3-dimethylpyran-4-one
• RefChem:124957
• 2230052-47-6
• orb1981961
• CHEBI:226813
• HY-N10292
• DA-72137
• CS-0373669

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7822	78.22%
Caco-2	+	0.9351	93.51%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8339	83.39%
OATP2B1 inhibitior	-	0.7092	70.92%
OATP1B1 inhibitior	+	0.8636	86.36%
OATP1B3 inhibitior	+	0.9472	94.72%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6805	68.05%
P-glycoprotein inhibitior	-	0.8707	87.07%
P-glycoprotein substrate	-	0.9354	93.54%
CYP3A4 substrate	-	0.5603	56.03%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8278	82.78%
CYP3A4 inhibition	+	0.8524	85.24%
CYP2C9 inhibition	+	0.7498	74.98%
CYP2C19 inhibition	+	0.7923	79.23%
CYP2D6 inhibition	-	0.7204	72.04%
CYP1A2 inhibition	+	0.6990	69.90%
CYP2C8 inhibition	-	0.7427	74.27%
CYP inhibitory promiscuity	+	0.8030	80.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.7053	70.53%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.5496	54.96%
Skin irritation	-	0.7343	73.43%
Skin corrosion	-	0.8966	89.66%
Ames mutagenesis	-	0.6115	61.15%
Human Ether-a-go-go-Related Gene inhibition	-	0.3956	39.56%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5416	54.16%
skin sensitisation	-	0.7676	76.76%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5728	57.28%
Acute Oral Toxicity (c)	III	0.5770	57.70%
Estrogen receptor binding	+	0.5492	54.92%
Androgen receptor binding	+	0.6206	62.06%
Thyroid receptor binding	-	0.5797	57.97%
Glucocorticoid receptor binding	+	0.7211	72.11%
Aromatase binding	+	0.6756	67.56%
PPAR gamma	+	0.5904	59.04%
Honey bee toxicity	-	0.9394	93.94%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8572	85.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	92.25%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.24%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.67%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.93%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.91%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.23%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.52%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.68%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.35%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.22%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589538
• LOTUS: LTS0241190
• wikiData: Q103818317