3-(4-Hydroxy-3-methoxyphenyl)prop-2-enyl octadecanoate

Details

• Internal ID: d3e2f65d-72be-4d4f-b3fb-b1bcdecdd540
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl octadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)OCC=CC1=CC(=C(C=C1)O)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)OCC=CC1=CC(=C(C=C1)O)OC
• InChI: InChI=1S/C28H46O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(30)32-23-18-19-25-21-22-26(29)27(24-25)31-2/h18-19,21-22,24,29H,3-17,20,23H2,1-2H3
• InChI Key: RQJUAEBONLZLLI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₄
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.33960994 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 10.30
• Atomic LogP (AlogP): 8.22
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.5864	58.64%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8837	88.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9152	91.52%
P-glycoprotein inhibitior	-	0.5102	51.02%
P-glycoprotein substrate	-	0.8477	84.77%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.8172	81.72%
CYP3A4 inhibition	-	0.5392	53.92%
CYP2C9 inhibition	-	0.8926	89.26%
CYP2C19 inhibition	-	0.6030	60.30%
CYP2D6 inhibition	-	0.8476	84.76%
CYP1A2 inhibition	-	0.5236	52.36%
CYP2C8 inhibition	+	0.7954	79.54%
CYP inhibitory promiscuity	-	0.7741	77.41%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7743	77.43%
Carcinogenicity (trinary)	Non-required	0.7201	72.01%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.7121	71.21%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9859	98.59%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3794	37.94%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.5643	56.43%
skin sensitisation	-	0.5413	54.13%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	-	0.7809	78.09%
Acute Oral Toxicity (c)	III	0.6428	64.28%
Estrogen receptor binding	+	0.6823	68.23%
Androgen receptor binding	-	0.5176	51.76%
Thyroid receptor binding	-	0.5679	56.79%
Glucocorticoid receptor binding	+	0.5629	56.29%
Aromatase binding	-	0.4863	48.63%
PPAR gamma	-	0.6283	62.83%
Honey bee toxicity	-	0.9615	96.15%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7918	79.18%
Fish aquatic toxicity	+	0.9951	99.51%

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	98.72%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.98%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.42%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.21%	92.08%
CHEMBL3194	P02766	Transthyretin	90.77%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.42%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.14%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.39%	89.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.92%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%
CHEMBL2535	P11166	Glucose transporter	80.10%	98.75%

Plants that contains it

• Cydonia oblonga

Cross-Links

• PubChem: 162941311
• LOTUS: LTS0132442
• wikiData: Q105243359