(E)-pentadec-9-en-11,13-diyne-2,8-dione

Details

• Internal ID: a0da42a0-63d1-45fa-a2b2-57b1813c8deb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Enones
• IUPAC Name: (E)-pentadec-9-en-11,13-diyne-2,8-dione
• SMILES (Canonical): CC#CC#CC=CC(=O)CCCCCC(=O)C
• SMILES (Isomeric): CC#CC#C/C=C/C(=O)CCCCCC(=O)C
• InChI: InChI=1S/C15H18O2/c1-3-4-5-6-9-12-15(17)13-10-7-8-11-14(2)16/h9,12H,7-8,10-11,13H2,1-2H3/b12-9+
• InChI Key: SGWSWWDZLXRNSE-FMIVXFBMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.68
• 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	+	0.8238	82.38%
Blood Brain Barrier	+	0.9580	95.80%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5307	53.07%
OATP2B1 inhibitior	-	0.8548	85.48%
OATP1B1 inhibitior	+	0.9435	94.35%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8018	80.18%
P-glycoprotein inhibitior	-	0.9577	95.77%
P-glycoprotein substrate	-	0.9001	90.01%
CYP3A4 substrate	-	0.5239	52.39%
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	-	0.9235	92.35%
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	-	0.8806	88.06%
Skin irritation	+	0.6975	69.75%
Skin corrosion	-	0.9074	90.74%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4586	45.86%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5539	55.39%
skin sensitisation	+	0.8375	83.75%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.9222	92.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5526	55.26%
Acute Oral Toxicity (c)	III	0.8241	82.41%
Estrogen receptor binding	-	0.8958	89.58%
Androgen receptor binding	-	0.7901	79.01%
Thyroid receptor binding	-	0.6915	69.15%
Glucocorticoid receptor binding	-	0.6389	63.89%
Aromatase binding	-	0.8073	80.73%
PPAR gamma	-	0.7016	70.16%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.6500	65.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.61%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL1829	O15379	Histone deacetylase 3	87.16%	95.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.32%	94.80%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.52%	89.34%

Plants that contains it

• Echinacea pallida

Cross-Links

• PubChem: 16081694
• LOTUS: LTS0157657
• wikiData: Q105252682