Dichocetide C

Details

• Internal ID: 541b657e-1721-4b77-b144-3cdb85bfc8ab
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 4-(4-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)butan-2-one
• InChI: InChI=1S/C20H24O5/c1-22-17-9-6-14(7-10-17)5-8-16(21)11-15-12-18(23-2)20(25-4)19(13-15)24-3/h6-7,9-10,12-13H,5,8,11H2,1-4H3
• InChI Key: YWMGNDNCKGBZRB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9928	99.28%
Caco-2	+	0.8921	89.21%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.9267	92.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7838	78.38%
P-glycoprotein inhibitior	+	0.7436	74.36%
P-glycoprotein substrate	-	0.8547	85.47%
CYP3A4 substrate	+	0.5351	53.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4235	42.35%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	-	0.7153	71.53%
CYP2C19 inhibition	+	0.8951	89.51%
CYP2D6 inhibition	-	0.8723	87.23%
CYP1A2 inhibition	+	0.8813	88.13%
CYP2C8 inhibition	+	0.8759	87.59%
CYP inhibitory promiscuity	+	0.6797	67.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7843	78.43%
Carcinogenicity (trinary)	Non-required	0.6432	64.32%
Eye corrosion	-	0.9574	95.74%
Eye irritation	-	0.5428	54.28%
Skin irritation	-	0.8779	87.79%
Skin corrosion	-	0.9850	98.50%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7825	78.25%
Micronuclear	-	0.7208	72.08%
Hepatotoxicity	-	0.7875	78.75%
skin sensitisation	-	0.9291	92.91%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.7839	78.39%
Acute Oral Toxicity (c)	III	0.7469	74.69%
Estrogen receptor binding	+	0.9003	90.03%
Androgen receptor binding	+	0.5569	55.69%
Thyroid receptor binding	+	0.6720	67.20%
Glucocorticoid receptor binding	+	0.6906	69.06%
Aromatase binding	+	0.5178	51.78%
PPAR gamma	+	0.7422	74.22%
Honey bee toxicity	-	0.9132	91.32%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9575	95.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.87%	99.17%
CHEMBL4208	P20618	Proteasome component C5	92.35%	90.00%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.97%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.67%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.01%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.65%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.37%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.63%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.35%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.80%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.33%	95.50%
CHEMBL1907	P15144	Aminopeptidase N	83.56%	93.31%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.26%	92.62%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.68%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590662
• LOTUS: LTS0140895
• wikiData: Q104202150