9-(3-Pentyloxiran-2-yl)non-7-enoic acid

Details

• Internal ID: 90667514-4d66-40ff-a39f-c0659a1187bb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: 9-(3-pentyloxiran-2-yl)non-7-enoic acid
• SMILES (Canonical): CCCCCC1C(O1)CC=CCCCCCC(=O)O
• SMILES (Isomeric): CCCCCC1C(O1)CC=CCCCCCC(=O)O
• InChI: InChI=1S/C16H28O3/c1-2-3-8-11-14-15(19-14)12-9-6-4-5-7-10-13-16(17)18/h6,9,14-15H,2-5,7-8,10-13H2,1H3,(H,17,18)
• InChI Key: OOBAENXGGRRPTQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₈O₃
• Molecular Weight: 268.39 g/mol
• Exact Mass: 268.20384475 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 4.32
• H-Bond Acceptor: 2
• 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	+	0.9872	98.72%
Caco-2	+	0.7291	72.91%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.4953	49.53%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.6891	68.91%
OATP1B3 inhibitior	+	0.8947	89.47%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.6597	65.97%
P-glycoprotein inhibitior	-	0.8772	87.72%
P-glycoprotein substrate	-	0.9006	90.06%
CYP3A4 substrate	-	0.5227	52.27%
CYP2C9 substrate	+	0.6009	60.09%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.7256	72.56%
CYP2C9 inhibition	-	0.8240	82.40%
CYP2C19 inhibition	-	0.7613	76.13%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.5957	59.57%
CYP2C8 inhibition	-	0.7983	79.83%
CYP inhibitory promiscuity	-	0.9206	92.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8515	85.15%
Carcinogenicity (trinary)	Non-required	0.6707	67.07%
Eye corrosion	-	0.8483	84.83%
Eye irritation	-	0.6510	65.10%
Skin irritation	+	0.6889	68.89%
Skin corrosion	-	0.7004	70.04%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6775	67.75%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.7196	71.96%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.5746	57.46%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6582	65.82%
Acute Oral Toxicity (c)	III	0.4929	49.29%
Estrogen receptor binding	-	0.6433	64.33%
Androgen receptor binding	-	0.7561	75.61%
Thyroid receptor binding	+	0.6154	61.54%
Glucocorticoid receptor binding	-	0.6336	63.36%
Aromatase binding	-	0.7462	74.62%
PPAR gamma	+	0.7722	77.22%
Honey bee toxicity	-	0.9751	97.51%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.8900	89.00%
Fish aquatic toxicity	+	0.9593	95.93%

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	98.13%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.49%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.26%	92.08%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	92.42%	97.00%
CHEMBL230	P35354	Cyclooxygenase-2	92.04%	89.63%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.86%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	87.92%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	86.25%	94.73%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.97%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.94%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.31%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	81.26%	90.17%

Plants that contains it

• Galeopsis bifida

Cross-Links

• PubChem: 163048174
• LOTUS: LTS0147338
• wikiData: Q105195277