Heptadecaenoic acid

Details

• Internal ID: 7cc66ca6-6b86-4ad1-98b6-4cef890aed04
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: heptadec-2-enoic acid
• SMILES (Canonical): CCCCCCCCCCCCCCC=CC(=O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCC=CC(=O)O
• InChI: InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h15-16H,2-14H2,1H3,(H,18,19)
• InChI Key: GEHPRJRWZDWFBJ-UHFFFAOYSA-N
• Popularity: 35 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): 37.30 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 5.72
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	+	0.7878	78.78%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Plasma membrane	0.6894	68.94%
OATP2B1 inhibitior	-	0.8528	85.28%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	-	0.3061	30.61%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6377	63.77%
P-glycoprotein inhibitior	-	0.9155	91.55%
P-glycoprotein substrate	-	0.9620	96.20%
CYP3A4 substrate	-	0.6861	68.61%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.9608	96.08%
CYP2C9 inhibition	-	0.8948	89.48%
CYP2C19 inhibition	-	0.9459	94.59%
CYP2D6 inhibition	-	0.9474	94.74%
CYP1A2 inhibition	+	0.7152	71.52%
CYP2C8 inhibition	-	0.9183	91.83%
CYP inhibitory promiscuity	-	0.8882	88.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6535	65.35%
Carcinogenicity (trinary)	Non-required	0.6623	66.23%
Eye corrosion	+	0.9838	98.38%
Eye irritation	+	0.9493	94.93%
Skin irritation	+	0.8268	82.68%
Skin corrosion	-	0.8329	83.29%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7650	76.50%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6196	61.96%
skin sensitisation	+	0.9319	93.19%
Respiratory toxicity	-	0.9444	94.44%
Reproductive toxicity	-	0.6397	63.97%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4535	45.35%
Acute Oral Toxicity (c)	III	0.8593	85.93%
Estrogen receptor binding	-	0.6023	60.23%
Androgen receptor binding	-	0.7689	76.89%
Thyroid receptor binding	+	0.7583	75.83%
Glucocorticoid receptor binding	-	0.5475	54.75%
Aromatase binding	-	0.7905	79.05%
PPAR gamma	+	0.8899	88.99%
Honey bee toxicity	-	0.9952	99.52%
Biodegradation	+	0.9000	90.00%
Crustacea aquatic toxicity	+	0.8334	83.34%
Fish aquatic toxicity	+	0.9857	98.57%

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	95.24%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.99%	92.08%
CHEMBL221	P23219	Cyclooxygenase-1	91.64%	90.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.80%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	87.20%	89.63%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	85.13%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.68%	96.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.02%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.63%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.73%	93.56%

Plants that contains it

• Cucumis melo
• Curcuma kwangsiensis
• Curcuma longa
• Curcuma phaeocaulis
• Curcuma wenyujin
• Delphinium staphisagria
• Gossypium hirsutum
• Hoya coronaria
• Piptostigma fugax
• Trifolium pratense

Cross-Links

• PubChem: 117769
• NPASS: NPC150581
• LOTUS: LTS0104505
• wikiData: Q105007173