(1-Hydroxy-16,16-dimethoxyhexadecan-7-yl) 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 996ef877-27d1-4ddf-b7a4-3defc3a3056b
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Coumaric acid esters
• IUPAC Name: (1-hydroxy-16,16-dimethoxyhexadecan-7-yl) 3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C27H44O6/c1-31-27(32-2)15-11-6-4-3-5-9-13-25(14-10-7-8-12-22-28)33-26(30)21-18-23-16-19-24(29)20-17-23/h16-21,25,27-29H,3-15,22H2,1-2H3
• InChI Key: UTVXHZDIVOXDCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₆
• Molecular Weight: 464.60 g/mol
• Exact Mass: 464.31378912 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 6.70
• Atomic LogP (AlogP): 6.00
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9877	98.77%
Caco-2	-	0.7170	71.70%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8714	87.14%
Subcellular localzation	Mitochondria	0.9336	93.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8666	86.66%
OATP1B3 inhibitior	+	0.8869	88.69%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	+	0.8414	84.14%
P-glycoprotein inhibitior	+	0.6591	65.91%
P-glycoprotein substrate	-	0.6904	69.04%
CYP3A4 substrate	+	0.5660	56.60%
CYP2C9 substrate	-	0.5951	59.51%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.5625	56.25%
CYP2C9 inhibition	-	0.8978	89.78%
CYP2C19 inhibition	-	0.8589	85.89%
CYP2D6 inhibition	-	0.8527	85.27%
CYP1A2 inhibition	-	0.6725	67.25%
CYP2C8 inhibition	+	0.6274	62.74%
CYP inhibitory promiscuity	-	0.8502	85.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.8108	81.08%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.8112	81.12%
Skin irritation	-	0.8224	82.24%
Skin corrosion	-	0.9859	98.59%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7545	75.45%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6790	67.90%
skin sensitisation	-	0.7957	79.57%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.5705	57.05%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5835	58.35%
Acute Oral Toxicity (c)	III	0.5624	56.24%
Estrogen receptor binding	+	0.7362	73.62%
Androgen receptor binding	+	0.6635	66.35%
Thyroid receptor binding	-	0.5118	51.18%
Glucocorticoid receptor binding	-	0.6346	63.46%
Aromatase binding	+	0.5545	55.45%
PPAR gamma	-	0.4928	49.28%
Honey bee toxicity	-	0.8834	88.34%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6138	61.38%
Fish aquatic toxicity	+	0.9449	94.49%

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	96.48%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.89%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.61%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	91.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.19%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	87.25%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.24%	94.45%
CHEMBL3194	P02766	Transthyretin	86.98%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	85.40%	98.35%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.85%	89.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.26%	89.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.45%	95.50%

Plants that contains it

• Pinus densiflora

Cross-Links

• PubChem: 162888614
• LOTUS: LTS0178791
• wikiData: Q105279131