4-h Ydroxy-12-(3,4-methylenedioxyphen yl)-2-dodecanone

Details

• Internal ID: 71970648-0e39-4051-9e33-ddab4f97f714
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 12-(1,3-benzodioxol-5-yl)-4-hydroxydodecan-2-one
• InChI: InChI=1S/C19H28O4/c1-15(20)12-17(21)9-7-5-3-2-4-6-8-16-10-11-18-19(13-16)23-14-22-18/h10-11,13,17,21H,2-9,12,14H2,1H3
• InChI Key: CUUNCCLEUFDOII-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₄
• Molecular Weight: 320.40 g/mol
• Exact Mass: 320.19875937 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.7479	74.79%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8089	80.89%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9484	94.84%
OATP1B3 inhibitior	+	0.9283	92.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6852	68.52%
BSEP inhibitior	+	0.8262	82.62%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.6935	69.35%
CYP3A4 substrate	+	0.5189	51.89%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7171	71.71%
CYP3A4 inhibition	+	0.5052	50.52%
CYP2C9 inhibition	-	0.7836	78.36%
CYP2C19 inhibition	-	0.6626	66.26%
CYP2D6 inhibition	-	0.8715	87.15%
CYP1A2 inhibition	+	0.5391	53.91%
CYP2C8 inhibition	-	0.9158	91.58%
CYP inhibitory promiscuity	-	0.8338	83.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5049	50.49%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.6249	62.49%
Skin irritation	-	0.7274	72.74%
Skin corrosion	-	0.9358	93.58%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8204	82.04%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7525	75.25%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.6247	62.47%
Acute Oral Toxicity (c)	III	0.6798	67.98%
Estrogen receptor binding	+	0.7829	78.29%
Androgen receptor binding	+	0.8214	82.14%
Thyroid receptor binding	+	0.6472	64.72%
Glucocorticoid receptor binding	-	0.6888	68.88%
Aromatase binding	-	0.6135	61.35%
PPAR gamma	+	0.5674	56.74%
Honey bee toxicity	-	0.9376	93.76%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.6990	69.90%
Fish aquatic toxicity	+	0.9197	91.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.34%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.67%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.64%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.55%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.46%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.47%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.92%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.33%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	88.11%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.64%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.34%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.99%	96.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.01%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.94%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.87%	89.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	80.78%	80.96%

Plants that contains it

• Brombya platynema

Cross-Links

• PubChem: 85697836
• LOTUS: LTS0048066
• wikiData: Q104970514