2-(1-Tetracyclo[4.3.0.02,4.03,7]non-8-enyl)pentadeca-4,8,10,12-tetraenoic acid

Details

• Internal ID: b423b255-3304-4455-9628-a6c0a5533f05
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: 2-(1-tetracyclo[4.3.0.02,4.03,7]non-8-enyl)pentadeca-4,8,10,12-tetraenoic acid
• SMILES (Canonical): CCC=CC=CC=CCCC=CCC(C(=O)O)C12C=CC3C1CC4C3C24
• SMILES (Isomeric): CCC=CC=CC=CCCC=CCC(C(=O)O)C12C=CC3C1CC4C3C24
• InChI: InChI=1S/C24H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23(25)26)24-15-14-17-20(24)16-18-21(17)22(18)24/h3-8,11-12,14-15,17-22H,2,9-10,13,16H2,1H3,(H,25,26)
• InChI Key: TVVSGJJGORSLDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₂
• Molecular Weight: 350.50 g/mol
• Exact Mass: 350.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 5.56
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6981	69.81%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Plasma membrane	0.7535	75.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8158	81.58%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8080	80.80%
P-glycoprotein inhibitior	-	0.6800	68.00%
P-glycoprotein substrate	-	0.6831	68.31%
CYP3A4 substrate	+	0.6009	60.09%
CYP2C9 substrate	-	0.6107	61.07%
CYP2D6 substrate	-	0.8871	88.71%
CYP3A4 inhibition	-	0.9084	90.84%
CYP2C9 inhibition	-	0.7086	70.86%
CYP2C19 inhibition	-	0.6392	63.92%
CYP2D6 inhibition	-	0.9158	91.58%
CYP1A2 inhibition	+	0.5422	54.22%
CYP2C8 inhibition	-	0.7131	71.31%
CYP inhibitory promiscuity	-	0.8181	81.81%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5669	56.69%
Eye corrosion	-	0.9005	90.05%
Eye irritation	-	0.9700	97.00%
Skin irritation	-	0.7317	73.17%
Skin corrosion	-	0.9615	96.15%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4206	42.06%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	+	0.6561	65.61%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5170	51.70%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8512	85.12%
Acute Oral Toxicity (c)	III	0.7321	73.21%
Estrogen receptor binding	+	0.7604	76.04%
Androgen receptor binding	+	0.6654	66.54%
Thyroid receptor binding	-	0.5669	56.69%
Glucocorticoid receptor binding	-	0.5176	51.76%
Aromatase binding	-	0.5053	50.53%
PPAR gamma	+	0.7198	71.98%
Honey bee toxicity	-	0.8365	83.65%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9863	98.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.44%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.41%	96.38%
CHEMBL226	P30542	Adenosine A1 receptor	89.72%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.96%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.53%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.90%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.57%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.18%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.32%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.69%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.97%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.83%	98.95%

Plants that contains it

• Cryptocarya amygdalina

Cross-Links

• PubChem: 163031962
• LOTUS: LTS0126183
• wikiData: Q105265578