3-(4-Hydroxyphenyl)prop-2-enyl docos-13-enoate

Details

• Internal ID: 2c2d5c51-2079-43c6-b9a9-ac51ea977d86
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-(4-hydroxyphenyl)prop-2-enyl docos-13-enoate
• InChI: InChI=1S/C31H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-31(33)34-28-21-22-29-24-26-30(32)27-25-29/h9-10,21-22,24-27,32H,2-8,11-20,23,28H2,1H3
• InChI Key: ZOFPRQJBCAHQCG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₀O₃
• Molecular Weight: 470.70 g/mol
• Exact Mass: 470.37599545 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 11.50
• Atomic LogP (AlogP): 9.55
• H-Bond Acceptor: 3
• 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	+	1.0000	100.00%
Caco-2	-	0.6445	64.45%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6896	68.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7608	76.08%
OATP1B3 inhibitior	+	0.9282	92.82%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8671	86.71%
P-glycoprotein inhibitior	+	0.6028	60.28%
P-glycoprotein substrate	-	0.8655	86.55%
CYP3A4 substrate	+	0.5148	51.48%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.7322	73.22%
CYP2C9 inhibition	-	0.8905	89.05%
CYP2C19 inhibition	+	0.6531	65.31%
CYP2D6 inhibition	-	0.8436	84.36%
CYP1A2 inhibition	+	0.7271	72.71%
CYP2C8 inhibition	+	0.6985	69.85%
CYP inhibitory promiscuity	-	0.7184	71.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8023	80.23%
Carcinogenicity (trinary)	Non-required	0.6570	65.70%
Eye corrosion	-	0.9661	96.61%
Eye irritation	-	0.6547	65.47%
Skin irritation	-	0.7872	78.72%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3627	36.27%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	+	0.4849	48.49%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8179	81.79%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	-	0.6088	60.88%
Acute Oral Toxicity (c)	III	0.6434	64.34%
Estrogen receptor binding	+	0.7867	78.67%
Androgen receptor binding	+	0.5235	52.35%
Thyroid receptor binding	-	0.5193	51.93%
Glucocorticoid receptor binding	-	0.5125	51.25%
Aromatase binding	-	0.5345	53.45%
PPAR gamma	-	0.5368	53.68%
Honey bee toxicity	-	0.9622	96.22%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.9078	90.78%
Fish aquatic toxicity	+	0.9948	99.48%

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	98.82%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.12%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.91%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.77%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	89.58%	91.71%
CHEMBL230	P35354	Cyclooxygenase-2	87.34%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.26%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.72%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.50%	100.00%
CHEMBL242	Q92731	Estrogen receptor beta	82.48%	98.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.03%	94.45%
CHEMBL3194	P02766	Transthyretin	80.38%	90.71%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 74335463
• LOTUS: LTS0244574
• wikiData: Q105380440