CID 10107098

Details

• Internal ID: 311e21cf-934f-4e2c-b8da-93995212c650
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• SMILES (Canonical): CCCCCCCCCCCCCC[C]C(=O)OC
• SMILES (Isomeric): CCCCCCCCCCCCCC[C]C(=O)OC
• InChI: InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h3-15H2,1-2H3
• InChI Key: SLBRIEYCJVOXHG-UHFFFAOYSA-N
• Popularity: 0 references 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): 26.30 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 5.33
• 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	+	0.9957	99.57%
Caco-2	+	0.8803	88.03%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4886	48.86%
OATP2B1 inhibitior	-	0.8478	84.78%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9036	90.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.5804	58.04%
P-glycoprotein inhibitior	-	0.8550	85.50%
P-glycoprotein substrate	-	0.8220	82.20%
CYP3A4 substrate	-	0.5856	58.56%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8208	82.08%
CYP3A4 inhibition	-	0.9875	98.75%
CYP2C9 inhibition	-	0.9159	91.59%
CYP2C19 inhibition	-	0.9500	95.00%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.6214	62.14%
CYP2C8 inhibition	-	0.8989	89.89%
CYP inhibitory promiscuity	-	0.8988	89.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5600	56.00%
Carcinogenicity (trinary)	Non-required	0.6959	69.59%
Eye corrosion	+	0.9774	97.74%
Eye irritation	+	0.9870	98.70%
Skin irritation	+	0.6330	63.30%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4084	40.84%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.5757	57.57%
skin sensitisation	+	0.8741	87.41%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9480	94.80%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.7674	76.74%
Acute Oral Toxicity (c)	III	0.8946	89.46%
Estrogen receptor binding	-	0.9334	93.34%
Androgen receptor binding	-	0.8596	85.96%
Thyroid receptor binding	-	0.6007	60.07%
Glucocorticoid receptor binding	-	0.8730	87.30%
Aromatase binding	-	0.8982	89.82%
PPAR gamma	-	0.5189	51.89%
Honey bee toxicity	-	0.9731	97.31%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.8166	81.66%
Fish aquatic toxicity	+	0.9554	95.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.39%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.38%	99.17%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.69%	92.86%
CHEMBL2581	P07339	Cathepsin D	90.63%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.27%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.70%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.27%	92.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.73%	94.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.13%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.08%	91.81%
CHEMBL2885	P07451	Carbonic anhydrase III	81.25%	87.45%
CHEMBL256	P0DMS8	Adenosine A3 receptor	81.05%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.05%	100.00%

Plants that contains it

• Conioselinum anthriscoides
• Cynomorium coccineum subsp. songaricum
• Leibnitzia anandria
• Trichosanthes kirilowii

Cross-Links

• PubChem: 10107098
• NPASS: NPC30392