Methyl 19-(furan-2-yl)nonadec-5-ynoate

Details

• Internal ID: b4715e2b-d85c-4ecd-855d-3b133e4ce0de
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 19-(furan-2-yl)nonadec-5-ynoate
• SMILES (Canonical): COC(=O)CCCC#CCCCCCCCCCCCCCC1=CC=CO1
• SMILES (Isomeric): COC(=O)CCCC#CCCCCCCCCCCCCCC1=CC=CO1
• InChI: InChI=1S/C24H38O3/c1-26-24(25)21-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-19-23-20-18-22-27-23/h18,20,22H,2-10,12,14-17,19,21H2,1H3
• InChI Key: AQNHEYASQIWORC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.60 g/mol
• Exact Mass: 374.28209507 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 6.85
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6170	61.70%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.8944	89.44%
OATP1B3 inhibitior	+	0.9495	94.95%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.6916	69.16%
P-glycoprotein inhibitior	-	0.5239	52.39%
P-glycoprotein substrate	-	0.8433	84.33%
CYP3A4 substrate	+	0.5131	51.31%
CYP2C9 substrate	-	0.6257	62.57%
CYP2D6 substrate	-	0.8193	81.93%
CYP3A4 inhibition	-	0.9044	90.44%
CYP2C9 inhibition	-	0.7658	76.58%
CYP2C19 inhibition	-	0.6628	66.28%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.5659	56.59%
CYP2C8 inhibition	-	0.5828	58.28%
CYP inhibitory promiscuity	-	0.6626	66.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6155	61.55%
Eye corrosion	-	0.6717	67.17%
Eye irritation	+	0.5281	52.81%
Skin irritation	-	0.6107	61.07%
Skin corrosion	-	0.9224	92.24%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7574	75.74%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.7122	71.22%
skin sensitisation	-	0.7982	79.82%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.5424	54.24%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.6803	68.03%
Estrogen receptor binding	+	0.7214	72.14%
Androgen receptor binding	-	0.7244	72.44%
Thyroid receptor binding	+	0.5419	54.19%
Glucocorticoid receptor binding	+	0.5677	56.77%
Aromatase binding	-	0.7022	70.22%
PPAR gamma	+	0.6481	64.81%
Honey bee toxicity	-	0.9568	95.68%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.6224	62.24%
Fish aquatic toxicity	+	0.8546	85.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.06%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.20%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.51%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.05%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	82.34%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.17%	94.45%

Plants that contains it

• Polyalthia evecta

Cross-Links

• PubChem: 11566977
• LOTUS: LTS0207786
• wikiData: Q104916943