Heptenoic acid

Details

• Internal ID: d8abe1d2-18ea-466a-9a74-36124a38e9c4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: hept-2-enoic acid
• SMILES (Canonical): CCCCC=CC(=O)O
• SMILES (Isomeric): CCCCC=CC(=O)O
• InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
• InChI Key: YURNCBVQZBJDAJ-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 25377-46-2
• heptaenoic acid
• DTXSID6067090
• YURNCBVQZBJDAJ-UHFFFAOYSA-N
• EINECS 246-912-4
• FT-0612485
• D90864
• Q27116718

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9915	99.15%
Caco-2	+	0.9157	91.57%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Plasma membrane	0.6170	61.70%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8660	86.60%
OATP1B3 inhibitior	+	0.8470	84.70%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9408	94.08%
P-glycoprotein inhibitior	-	0.9900	99.00%
P-glycoprotein substrate	-	0.9650	96.50%
CYP3A4 substrate	-	0.7114	71.14%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9072	90.72%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.8920	89.20%
CYP2C19 inhibition	-	0.9203	92.03%
CYP2D6 inhibition	-	0.9447	94.47%
CYP1A2 inhibition	+	0.5250	52.50%
CYP2C8 inhibition	-	0.9588	95.88%
CYP inhibitory promiscuity	-	0.9151	91.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5635	56.35%
Carcinogenicity (trinary)	Non-required	0.6717	67.17%
Eye corrosion	+	0.9902	99.02%
Eye irritation	+	0.9530	95.30%
Skin irritation	+	0.9158	91.58%
Skin corrosion	+	0.9743	97.43%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8183	81.83%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.5801	58.01%
skin sensitisation	+	0.8796	87.96%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	0.7495	74.95%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5670	56.70%
Acute Oral Toxicity (c)	III	0.8914	89.14%
Estrogen receptor binding	-	0.9714	97.14%
Androgen receptor binding	-	0.8563	85.63%
Thyroid receptor binding	-	0.8584	85.84%
Glucocorticoid receptor binding	-	0.8144	81.44%
Aromatase binding	-	0.9055	90.55%
PPAR gamma	-	0.7576	75.76%
Honey bee toxicity	-	0.9953	99.53%
Biodegradation	+	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8925	89.25%

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	92.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	83.25%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.97%	96.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.20%	90.17%

Plants that contains it

• Phyllolobium chinense

Cross-Links

• PubChem: 29373
• NPASS: NPC223817