(4-Formyl-2-methoxyphenyl) octadeca-9,12-dienoate

Details

• Internal ID: 25e56ba2-9366-467b-b52f-ae7996d77e90
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (4-formyl-2-methoxyphenyl) octadeca-9,12-dienoate
• InChI: InChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(28)30-24-20-19-23(22-27)21-25(24)29-2/h7-8,10-11,19-22H,3-6,9,12-18H2,1-2H3
• InChI Key: ICLSCTGXDNHPKU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₄
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.27700969 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 7.90
• Atomic LogP (AlogP): 7.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.5360	53.60%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8717	87.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7066	70.66%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9011	90.11%
P-glycoprotein inhibitior	+	0.8155	81.55%
P-glycoprotein substrate	-	0.6488	64.88%
CYP3A4 substrate	+	0.5202	52.02%
CYP2C9 substrate	-	0.7883	78.83%
CYP2D6 substrate	-	0.8393	83.93%
CYP3A4 inhibition	-	0.6747	67.47%
CYP2C9 inhibition	-	0.8947	89.47%
CYP2C19 inhibition	+	0.6474	64.74%
CYP2D6 inhibition	-	0.8712	87.12%
CYP1A2 inhibition	-	0.5083	50.83%
CYP2C8 inhibition	+	0.6989	69.89%
CYP inhibitory promiscuity	-	0.7508	75.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7786	77.86%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9743	97.43%
Eye irritation	-	0.8228	82.28%
Skin irritation	-	0.8166	81.66%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7201	72.01%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5058	50.58%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7740	77.40%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.8164	81.64%
Androgen receptor binding	-	0.4837	48.37%
Thyroid receptor binding	-	0.5620	56.20%
Glucocorticoid receptor binding	+	0.6629	66.29%
Aromatase binding	-	0.7157	71.57%
PPAR gamma	-	0.5489	54.89%
Honey bee toxicity	-	0.9468	94.68%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8278	82.78%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.04%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.54%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.78%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.45%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.55%	89.62%
CHEMBL230	P35354	Cyclooxygenase-2	86.76%	89.63%
CHEMBL1255126	O15151	Protein Mdm4	86.52%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.65%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.60%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.78%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.89%	95.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.23%	90.71%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 74335526
• LOTUS: LTS0027158
• wikiData: Q105111064