(4-Formyl-2-methoxyphenyl) docos-13-enoate

Details

• Internal ID: 8b508ec6-5f0e-46f1-94a6-8fb55952577c
• Taxonomy: Benzenoids > Phenol esters
• IUPAC Name: (4-formyl-2-methoxyphenyl) docos-13-enoate
• InChI: InChI=1S/C30H48O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-30(32)34-28-24-23-27(26-31)25-29(28)33-2/h10-11,23-26H,3-9,12-22H2,1-2H3
• InChI Key: DTPCERRLULERKZ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₄
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.35526001 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 9.01
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 22

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	+	0.4897	48.97%
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	+	0.7819	78.19%
OATP1B3 inhibitior	+	0.9430	94.30%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9106	91.06%
P-glycoprotein inhibitior	+	0.7449	74.49%
P-glycoprotein substrate	-	0.6792	67.92%
CYP3A4 substrate	-	0.5094	50.94%
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	+	0.6457	64.57%
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	-	0.7242	72.42%
Skin irritation	-	0.8166	81.66%
Skin corrosion	-	0.9759	97.59%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4113	41.13%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.6183	61.83%
skin sensitisation	-	0.8130	81.30%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.7848	78.48%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.7108	71.08%
Androgen receptor binding	+	0.5771	57.71%
Thyroid receptor binding	-	0.5781	57.81%
Glucocorticoid receptor binding	+	0.5997	59.97%
Aromatase binding	-	0.6591	65.91%
PPAR gamma	-	0.5223	52.23%
Honey bee toxicity	-	0.9423	94.23%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.8578	85.78%
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	99.00%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.41%	92.08%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.28%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.76%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.46%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.08%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	85.85%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.75%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	84.52%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.08%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.42%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.96%	98.75%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 74335527
• LOTUS: LTS0030165
• wikiData: Q104988963