Pentadeca-9,13-dien-11-yne-2,8-dione

Details

• Internal ID: ca473f42-cf51-4263-bd1d-9f00e28282c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: pentadeca-9,13-dien-11-yne-2,8-dione
• SMILES (Canonical): CC=CC#CC=CC(=O)CCCCCC(=O)C
• SMILES (Isomeric): CC=CC#CC=CC(=O)CCCCCC(=O)C
• InChI: InChI=1S/C15H20O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h3-4,9,12H,7-8,10-11,13H2,1-2H3
• InChI Key: QBIYEGKVJANQEH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.8059	80.59%
Blood Brain Barrier	+	0.9580	95.80%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5307	53.07%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9196	91.96%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.4766	47.66%
P-glycoprotein inhibitior	-	0.9470	94.70%
P-glycoprotein substrate	-	0.9088	90.88%
CYP3A4 substrate	-	0.5574	55.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8439	84.39%
CYP3A4 inhibition	-	0.8968	89.68%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.9024	90.24%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	+	0.6142	61.42%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.8301	83.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.7468	74.68%
Eye corrosion	+	0.8798	87.98%
Eye irritation	-	0.8920	89.20%
Skin irritation	+	0.6975	69.75%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4020	40.20%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5717	57.17%
skin sensitisation	+	0.8375	83.75%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.4593	45.93%
Acute Oral Toxicity (c)	III	0.8241	82.41%
Estrogen receptor binding	-	0.8159	81.59%
Androgen receptor binding	-	0.8869	88.69%
Thyroid receptor binding	-	0.6289	62.89%
Glucocorticoid receptor binding	-	0.6803	68.03%
Aromatase binding	-	0.7883	78.83%
PPAR gamma	-	0.5795	57.95%
Honey bee toxicity	-	0.9146	91.46%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5376	53.76%
Fish aquatic toxicity	+	0.9244	92.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	93.11%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.79%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	89.54%	89.63%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL1829	O15379	Histone deacetylase 3	87.64%	95.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.55%	90.24%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.06%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.55%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.37%	97.21%

Plants that contains it

• Echinacea pallida

Cross-Links

• PubChem: 73236021
• LOTUS: LTS0190225
• wikiData: Q105217833