34-acetyloxytetratriacontyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 6ac434f4-dffc-409e-a36a-ead12b04034d
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: 34-acetyloxytetratriacontyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• InChI: InChI=1S/C46H80O6/c1-42(47)51-39-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-52-46(49)38-36-43-35-37-44(48)45(41-43)50-2/h35-38,41,48H,3-34,39-40H2,1-2H3/b38-36+
• InChI Key: LRMSVMCIOHWOBA-BSKJHSHCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₆
• Molecular Weight: 729.10 g/mol
• Exact Mass: 728.59549027 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 18.30
• Atomic LogP (AlogP): 14.00
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9794	97.94%
Caco-2	-	0.7526	75.26%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.9495	94.95%
OATP2B1 inhibitior	-	0.5722	57.22%
OATP1B1 inhibitior	+	0.9429	94.29%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9568	95.68%
P-glycoprotein inhibitior	+	0.6371	63.71%
P-glycoprotein substrate	-	0.8649	86.49%
CYP3A4 substrate	+	0.5109	51.09%
CYP2C9 substrate	-	0.5936	59.36%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.7038	70.38%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.6340	63.40%
CYP2D6 inhibition	-	0.8705	87.05%
CYP1A2 inhibition	-	0.6961	69.61%
CYP2C8 inhibition	+	0.7308	73.08%
CYP inhibitory promiscuity	-	0.9064	90.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7971	79.71%
Carcinogenicity (trinary)	Non-required	0.7335	73.35%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.7712	77.12%
Skin irritation	-	0.8356	83.56%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3726	37.26%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.7727	77.27%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.5523	55.23%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	-	0.6778	67.78%
Acute Oral Toxicity (c)	III	0.6213	62.13%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.8000	80.00%
Thyroid receptor binding	-	0.6134	61.34%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5456	54.56%
PPAR gamma	+	0.5491	54.91%
Honey bee toxicity	-	0.9434	94.34%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5624	56.24%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.65%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.29%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.38%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL3194	P02766	Transthyretin	94.43%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.26%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.55%	89.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.41%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.27%	89.00%
CHEMBL2581	P07339	Cathepsin D	82.12%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	81.92%	80.78%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.42%	92.95%

Plants that contains it

• Cylindrolobus lindleyi

Cross-Links

• PubChem: 100978501
• LOTUS: LTS0119982
• wikiData: Q105156231