7,10-Pentadecadiynoic acid

Details

• Internal ID: 838f4cf2-6752-4ff6-b480-f23cca229dc6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: pentadeca-7,10-diynoic acid
• SMILES (Canonical): CCCCC#CCC#CCCCCCC(=O)O
• SMILES (Isomeric): CCCCC#CCC#CCCCCCC(=O)O
• InChI: InChI=1S/C15H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-4,7,10-14H2,1H3,(H,16,17)
• InChI Key: OCIQDJYHPBDJQX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₂
• Molecular Weight: 234.33 g/mol
• Exact Mass: 234.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 22117-06-2
• DTXSID60176634
• RefChem:309837
• DTXCID3099125
• pentadeca-7,10-diynoic acid
• SCHEMBL30792410

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7024	70.24%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4991	49.91%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.8673	86.73%
OATP1B3 inhibitior	-	0.2367	23.67%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7314	73.14%
P-glycoprotein inhibitior	-	0.9454	94.54%
P-glycoprotein substrate	-	0.9063	90.63%
CYP3A4 substrate	-	0.6414	64.14%
CYP2C9 substrate	+	0.6464	64.64%
CYP2D6 substrate	-	0.8866	88.66%
CYP3A4 inhibition	-	0.9058	90.58%
CYP2C9 inhibition	-	0.7304	73.04%
CYP2C19 inhibition	-	0.9153	91.53%
CYP2D6 inhibition	-	0.9478	94.78%
CYP1A2 inhibition	+	0.8635	86.35%
CYP2C8 inhibition	-	0.8956	89.56%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6335	63.35%
Carcinogenicity (trinary)	Non-required	0.7033	70.33%
Eye corrosion	+	0.9662	96.62%
Eye irritation	+	0.8475	84.75%
Skin irritation	+	0.7233	72.33%
Skin corrosion	+	0.8502	85.02%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6724	67.24%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	+	0.8027	80.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7118	71.18%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5152	51.52%
Acute Oral Toxicity (c)	III	0.4579	45.79%
Estrogen receptor binding	-	0.7194	71.94%
Androgen receptor binding	-	0.7097	70.97%
Thyroid receptor binding	-	0.5387	53.87%
Glucocorticoid receptor binding	-	0.8057	80.57%
Aromatase binding	-	0.7941	79.41%
PPAR gamma	+	0.5901	59.01%
Honey bee toxicity	-	0.9871	98.71%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.9287	92.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.11%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.27%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	92.88%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	88.81%	89.63%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.28%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	86.24%	97.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	81.12%	92.26%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.06%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.00%	85.94%

Plants that contains it

• Angelica pubescens
• Hansenia weberbaueriana

Cross-Links

• PubChem: 30942
• NPASS: NPC205039