16-(1,3-Benzodioxol-5-yl)hexadecan-2-one

Details

• Internal ID: 317a9e4d-8b85-44b0-8037-c0c85a3fe1c0
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 16-(1,3-benzodioxol-5-yl)hexadecan-2-one
• SMILES (Canonical): CC(=O)CCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2
• InChI: InChI=1S/C23H36O3/c1-20(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-17-22-23(18-21)26-19-25-22/h16-18H,2-15,19H2,1H3
• InChI Key: OHKYJRJHRQFHDW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₃
• Molecular Weight: 360.50 g/mol
• Exact Mass: 360.26644501 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.62
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• 828263-08-7
• DTXSID60414947

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	+	0.6904	69.04%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6787	67.87%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9478	94.78%
OATP1B3 inhibitior	+	0.9506	95.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.8171	81.71%
P-glycoprotein inhibitior	+	0.6362	63.62%
P-glycoprotein substrate	-	0.8658	86.58%
CYP3A4 substrate	-	0.5660	56.60%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.7286	72.86%
CYP3A4 inhibition	-	0.5208	52.08%
CYP2C9 inhibition	-	0.6983	69.83%
CYP2C19 inhibition	+	0.5679	56.79%
CYP2D6 inhibition	-	0.7276	72.76%
CYP1A2 inhibition	+	0.7728	77.28%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.5706	57.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5303	53.03%
Eye corrosion	-	0.9486	94.86%
Eye irritation	+	0.6331	63.31%
Skin irritation	-	0.6890	68.90%
Skin corrosion	-	0.9108	91.08%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8443	84.43%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	+	0.4870	48.70%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5469	54.69%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6460	64.60%
Acute Oral Toxicity (c)	III	0.6893	68.93%
Estrogen receptor binding	+	0.7504	75.04%
Androgen receptor binding	+	0.6905	69.05%
Thyroid receptor binding	+	0.6186	61.86%
Glucocorticoid receptor binding	-	0.6053	60.53%
Aromatase binding	-	0.5578	55.78%
PPAR gamma	-	0.5147	51.47%
Honey bee toxicity	-	0.9597	95.97%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5828	58.28%
Fish aquatic toxicity	+	0.9745	97.45%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.51%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.45%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.60%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.28%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.02%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	89.06%	92.51%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.98%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	87.95%	90.24%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.31%	96.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.71%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.57%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.28%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.24%	92.62%

Plants that contains it

• Piper sanctum

Cross-Links

• PubChem: 5273612
• LOTUS: LTS0239740
• wikiData: Q82224046