1,15-Bis(1,3-benzodioxol-5-yl)pentadeca-1,14-dien-8-one

Details

• Internal ID: ce505dc8-2808-47de-9b89-43357cd362e8
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: 1,15-bis(1,3-benzodioxol-5-yl)pentadeca-1,14-dien-8-one
• InChI: InChI=1S/C29H34O5/c30-25(13-9-5-1-3-7-11-23-15-17-26-28(19-23)33-21-31-26)14-10-6-2-4-8-12-24-16-18-27-29(20-24)34-22-32-27/h7-8,11-12,15-20H,1-6,9-10,13-14,21-22H2
• InChI Key: NJXISCJJBJNTTL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₅
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.24062418 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 7.34
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9919	99.19%
Caco-2	-	0.6887	68.87%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6902	69.02%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9895	98.95%
P-glycoprotein inhibitior	+	0.9043	90.43%
P-glycoprotein substrate	-	0.9449	94.49%
CYP3A4 substrate	-	0.6043	60.43%
CYP2C9 substrate	+	0.5924	59.24%
CYP2D6 substrate	-	0.7492	74.92%
CYP3A4 inhibition	+	0.7827	78.27%
CYP2C9 inhibition	+	0.5989	59.89%
CYP2C19 inhibition	+	0.7864	78.64%
CYP2D6 inhibition	+	0.6190	61.90%
CYP1A2 inhibition	+	0.8434	84.34%
CYP2C8 inhibition	-	0.8837	88.37%
CYP inhibitory promiscuity	+	0.8304	83.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8518	85.18%
Carcinogenicity (trinary)	Non-required	0.4522	45.22%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.8206	82.06%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9023	90.23%
Micronuclear	-	0.7041	70.41%
Hepatotoxicity	-	0.5217	52.17%
skin sensitisation	-	0.6138	61.38%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8241	82.41%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	+	0.8397	83.97%
Androgen receptor binding	+	0.8620	86.20%
Thyroid receptor binding	-	0.5288	52.88%
Glucocorticoid receptor binding	-	0.5298	52.98%
Aromatase binding	+	0.5333	53.33%
PPAR gamma	-	0.5083	50.83%
Honey bee toxicity	-	0.9339	93.39%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5872	58.72%
Fish aquatic toxicity	+	0.9879	98.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.77%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.47%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	91.79%	94.80%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.61%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.86%	86.33%
CHEMBL1829	O15379	Histone deacetylase 3	90.75%	95.00%
CHEMBL240	Q12809	HERG	90.65%	89.76%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.74%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.96%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.84%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.22%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	85.58%	92.51%
CHEMBL4208	P20618	Proteasome component C5	82.12%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.11%	96.95%

Plants that contains it

• Barleria prionitis

Cross-Links

• PubChem: 73311166
• LOTUS: LTS0041904
• wikiData: Q105180362