Desoxyanisoin

Details

• Internal ID: e2f1bc7d-ee0b-4c8f-8a8c-c7dca6f3388d
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 1,2-bis(4-methoxyphenyl)ethanone
• SMILES (Canonical): COC1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)OC
• SMILES (Isomeric): COC1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)OC
• InChI: InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
• InChI Key: SICBLYCPRWNHHP-UHFFFAOYSA-N
• Popularity: 36 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₃
• Molecular Weight: 256.30 g/mol
• Exact Mass: 256.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.13
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 1,2-Bis(4-methoxyphenyl)ethanone
• Deoxyanisoin
• 4,4'-Dimethoxydeoxybenzoin
• Deoxy-p-anisoin
• Deoxy-4-anisoin
• T89TFW8HSV
• NSC-8793
• EINECS 204-396-8
• NSC-26660
• 1,2-Di-p-anisylethanone
• 4-Methoxybenzyl 4-methoxyphenyl ketone
• AI3-25259
• DTXSID6074469
• 1,2-Bis(p-methoxyphenyl)ethanone
• Acetophenone, 4'-methoxy-2-(p-methoxyphenyl)-
• NSC 8793
• NSC 26660
• p-Methoxybenzyl p-methoxyphenyl ketone
• 4-Methoxybenzyl 4'-methoxyphenyl ketone
• 4'-Methoxy-2-(p-methoxyphenyl)acetophenone
• RefChem:132286
• DTXCID6033536
• SICBLYCPRWNHHP-UHFFFAOYSA-N
• 120-44-5
• Ethanone, 1,2-bis(4-methoxyphenyl)-
• MFCD00008406
• 1,2-bis(4-methoxyphenyl)ethan-1-one
• deoxyanisoine
• NSC8793
• Desoxyanisoin, 98%
• UNII-T89TFW8HSV
• Oprea1_141732
• CHEMBL13385
• SCHEMBL457954
• orb1990689
• SCHEMBL6208376
• NSC26660
• BBL010755
• STK572787
• Ethanone,1,2-bis(4-methoxyphenyl)-
• 1,2 bis-(4-methoxy-phenyl)-ethanone
• AKOS000120573
• 4-Methoxybenzyl-4-methoxyphenyl ketone
• FM70705
• AS-30120
• SY060875
• 2-(4-methoxyphenyl)-4'-methoxyacetophenone
• DB-041556
• 4'-Methoxy-2-(4-methoxyphenyl)acetophenone
• CS-0150396
• NS00023918
• ST50308132
• EN300-21052
• 1-(4-methoxyphenyl)-2-(4-methoxyphenyl)ethanone
• F466782
• SR-01000388834
• SR-01000388834-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.9469	94.69%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9341	93.41%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9504	95.04%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6678	66.78%
P-glycoprotein inhibitior	-	0.7479	74.79%
P-glycoprotein substrate	-	0.9618	96.18%
CYP3A4 substrate	-	0.6481	64.81%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3699	36.99%
CYP3A4 inhibition	-	0.7499	74.99%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	+	0.8602	86.02%
CYP2D6 inhibition	-	0.9084	90.84%
CYP1A2 inhibition	+	0.9294	92.94%
CYP2C8 inhibition	-	0.6177	61.77%
CYP inhibitory promiscuity	+	0.7062	70.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6401	64.01%
Carcinogenicity (trinary)	Non-required	0.5954	59.54%
Eye corrosion	-	0.8479	84.79%
Eye irritation	+	0.6391	63.91%
Skin irritation	-	0.7814	78.14%
Skin corrosion	-	0.9950	99.50%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3827	38.27%
Micronuclear	-	0.5497	54.97%
Hepatotoxicity	-	0.6215	62.15%
skin sensitisation	-	0.8557	85.57%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.7971	79.71%
Estrogen receptor binding	+	0.8696	86.96%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.6353	63.53%
Glucocorticoid receptor binding	-	0.4931	49.31%
Aromatase binding	+	0.6499	64.99%
PPAR gamma	-	0.5441	54.41%
Honey bee toxicity	-	0.9747	97.47%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8847	88.47%

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	93.98%	96.09%
CHEMBL4208	P20618	Proteasome component C5	93.88%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	93.56%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.40%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.28%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.57%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.31%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	85.30%	81.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.16%	87.67%
CHEMBL2535	P11166	Glucose transporter	84.29%	98.75%
CHEMBL2581	P07339	Cathepsin D	82.21%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.14%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.38%	96.95%

Plants that contains it

• Myroxylon peruiferum

Cross-Links

• PubChem: 67120
• NPASS: NPC469954
• LOTUS: LTS0134223
• wikiData: Q105143852