Heptadecane-2,11-dione

Details

• Internal ID: 8ee66775-4402-4b67-bfba-c1acd6db686f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones
• IUPAC Name: heptadecane-2,11-dione
• SMILES (Canonical): CCCCCCC(=O)CCCCCCCCC(=O)C
• SMILES (Isomeric): CCCCCCC(=O)CCCCCCCCC(=O)C
• InChI: InChI=1S/C17H32O2/c1-3-4-5-11-14-17(19)15-12-9-7-6-8-10-13-16(2)18/h3-15H2,1-2H3
• InChI Key: WUKWFETWYHYSAG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₂
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.240230259 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.24
• H-Bond Acceptor: 2
• 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	+	0.9933	99.33%
Caco-2	+	0.8875	88.75%
Blood Brain Barrier	+	0.9580	95.80%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6417	64.17%
OATP2B1 inhibitior	-	0.8451	84.51%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9431	94.31%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.4926	49.26%
P-glycoprotein inhibitior	-	0.8162	81.62%
P-glycoprotein substrate	-	0.8947	89.47%
CYP3A4 substrate	-	0.6919	69.19%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7622	76.22%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.9494	94.94%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	+	0.5811	58.11%
CYP2C8 inhibition	-	0.9613	96.13%
CYP inhibitory promiscuity	-	0.9070	90.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6200	62.00%
Carcinogenicity (trinary)	Non-required	0.7755	77.55%
Eye corrosion	+	0.9759	97.59%
Eye irritation	+	0.9911	99.11%
Skin irritation	+	0.5782	57.82%
Skin corrosion	-	0.8672	86.72%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3921	39.21%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.7848	78.48%
skin sensitisation	+	0.6451	64.51%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9092	90.92%
Mitochondrial toxicity	-	0.9375	93.75%
Nephrotoxicity	+	0.5990	59.90%
Acute Oral Toxicity (c)	III	0.8747	87.47%
Estrogen receptor binding	-	0.9302	93.02%
Androgen receptor binding	-	0.8950	89.50%
Thyroid receptor binding	-	0.6786	67.86%
Glucocorticoid receptor binding	-	0.8727	87.27%
Aromatase binding	-	0.8660	86.60%
PPAR gamma	+	0.5363	53.63%
Honey bee toxicity	-	0.9898	98.98%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.8434	84.34%
Fish aquatic toxicity	+	0.8480	84.80%

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	94.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.03%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.72%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.12%	92.08%
CHEMBL230	P35354	Cyclooxygenase-2	90.80%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.93%	97.29%
CHEMBL4040	P28482	MAP kinase ERK2	86.87%	83.82%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.78%	85.94%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.47%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.25%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.20%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.18%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.26%	94.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.23%	91.81%

Plants that contains it

• Thinopyrum elongatum

Cross-Links

• PubChem: 15535884
• LOTUS: LTS0033965
• wikiData: Q105313120