[(7R)-1,1,16,16-tetramethoxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 782a6d01-d7e4-4b0d-9f68-e6bfa2986680
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: [(7R)-1,1,16,16-tetramethoxyhexadecan-7-yl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C29H48O7/c1-32-28(33-2)16-12-8-6-5-7-10-14-26(15-11-9-13-17-29(34-3)35-4)36-27(31)23-20-24-18-21-25(30)22-19-24/h18-23,26,28-30H,5-17H2,1-4H3/b23-20-/t26-/m1/s1
• InChI Key: JVALUWRLVADUHV-CYRKMVBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₇
• Molecular Weight: 508.70 g/mol
• Exact Mass: 508.34000387 g/mol
• Topological Polar Surface Area (TPSA): 83.50 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 6.63
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	-	0.6627	66.27%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.8191	81.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9015	90.15%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9599	95.99%
P-glycoprotein inhibitior	+	0.7347	73.47%
P-glycoprotein substrate	-	0.7284	72.84%
CYP3A4 substrate	+	0.5440	54.40%
CYP2C9 substrate	+	0.6005	60.05%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.6410	64.10%
CYP2C9 inhibition	-	0.9220	92.20%
CYP2C19 inhibition	-	0.7829	78.29%
CYP2D6 inhibition	-	0.9122	91.22%
CYP1A2 inhibition	-	0.8140	81.40%
CYP2C8 inhibition	+	0.5628	56.28%
CYP inhibitory promiscuity	-	0.8696	86.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7452	74.52%
Carcinogenicity (trinary)	Non-required	0.7856	78.56%
Eye corrosion	-	0.9741	97.41%
Eye irritation	-	0.8230	82.30%
Skin irritation	-	0.8220	82.20%
Skin corrosion	-	0.9923	99.23%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6513	65.13%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8584	85.84%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6497	64.97%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5260	52.60%
Acute Oral Toxicity (c)	III	0.7213	72.13%
Estrogen receptor binding	+	0.7595	75.95%
Androgen receptor binding	+	0.6665	66.65%
Thyroid receptor binding	+	0.5243	52.43%
Glucocorticoid receptor binding	-	0.4827	48.27%
Aromatase binding	+	0.5848	58.48%
PPAR gamma	+	0.5764	57.64%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5262	52.62%
Fish aquatic toxicity	+	0.9770	97.70%

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	96.24%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.09%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.55%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.13%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.98%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.99%	94.73%
CHEMBL3194	P02766	Transthyretin	86.64%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.35%	91.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.54%	94.45%
CHEMBL242	Q92731	Estrogen receptor beta	84.79%	98.35%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.35%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.60%	89.62%

Plants that contains it

• Pinus densiflora

Cross-Links

• PubChem: 163185518
• LOTUS: LTS0031647
• wikiData: Q105135548