CID 53439214

Details

• Internal ID: 58c0376e-3d01-48ed-9f6a-da7eb8eabf08
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: pentadec-10-enoic acid
• SMILES (Canonical): CCCCC=CCCCCCCCCC(=O)O
• SMILES (Isomeric): CCCCC=CCCCCCCCCC(=O)O
• InChI: InChI=1S/C15H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h5-6H,2-4,7-14H2,1H3,(H,16,17)
• InChI Key: APXSAEQXOXTDAM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₈O₂
• Molecular Weight: 240.38 g/mol
• Exact Mass: 240.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.7498	74.98%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Plasma membrane	0.6181	61.81%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	-	0.3186	31.86%
OATP1B3 inhibitior	-	0.4408	44.08%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5578	55.78%
P-glycoprotein inhibitior	-	0.9540	95.40%
P-glycoprotein substrate	-	0.9637	96.37%
CYP3A4 substrate	-	0.6935	69.35%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9386	93.86%
CYP2C9 inhibition	-	0.8711	87.11%
CYP2C19 inhibition	-	0.9373	93.73%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	+	0.8857	88.57%
CYP2C8 inhibition	-	0.9454	94.54%
CYP inhibitory promiscuity	-	0.9365	93.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6635	66.35%
Carcinogenicity (trinary)	Non-required	0.7143	71.43%
Eye corrosion	+	0.9709	97.09%
Eye irritation	+	0.9363	93.63%
Skin irritation	+	0.8485	84.85%
Skin corrosion	+	0.7149	71.49%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4735	47.35%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	+	0.8470	84.70%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.7915	79.15%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6657	66.57%
Acute Oral Toxicity (c)	IV	0.7278	72.78%
Estrogen receptor binding	-	0.7402	74.02%
Androgen receptor binding	-	0.8405	84.05%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6645	66.45%
Aromatase binding	-	0.8260	82.60%
PPAR gamma	+	0.7825	78.25%
Honey bee toxicity	-	0.9958	99.58%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7600	76.00%
Fish aquatic toxicity	+	0.9575	95.75%

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	97.59%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.07%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	92.74%	97.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.70%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	88.58%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	85.40%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.37%	96.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.34%	93.56%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.31%	96.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.82%	92.26%

Plants that contains it

• Cryptomeria japonica
• Teucrium divaricatum

Cross-Links

• PubChem: 53439214
• LOTUS: LTS0056825
• wikiData: Q104403144