3-(3,4-Dihydroxyphenyl)propyl octadecanoate

Details

• Internal ID: 66d5a4ea-8c7f-459b-a19b-893df33e02ec
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: 3-(3,4-dihydroxyphenyl)propyl octadecanoate
• InChI: InChI=1S/C27H46O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)31-22-17-18-24-20-21-25(28)26(29)23-24/h20-21,23,28-29H,2-19,22H2,1H3
• InChI Key: VSHRDRLWIGYQBJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₆O₄
• Molecular Weight: 434.70 g/mol
• Exact Mass: 434.33960994 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 10.10
• Atomic LogP (AlogP): 7.84
• H-Bond Acceptor: 4
• 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	+	0.9674	96.74%
Caco-2	-	0.7036	70.36%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.9453	94.53%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.8884	88.84%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7008	70.08%
P-glycoprotein inhibitior	-	0.5400	54.00%
P-glycoprotein substrate	-	0.7880	78.80%
CYP3A4 substrate	+	0.5133	51.33%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8237	82.37%
CYP3A4 inhibition	-	0.7934	79.34%
CYP2C9 inhibition	-	0.7882	78.82%
CYP2C19 inhibition	-	0.5093	50.93%
CYP2D6 inhibition	-	0.8339	83.39%
CYP1A2 inhibition	+	0.6829	68.29%
CYP2C8 inhibition	+	0.7459	74.59%
CYP inhibitory promiscuity	-	0.8496	84.96%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7923	79.23%
Carcinogenicity (trinary)	Non-required	0.6825	68.25%
Eye corrosion	-	0.9883	98.83%
Eye irritation	+	0.5829	58.29%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.9628	96.28%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5964	59.64%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5893	58.93%
skin sensitisation	+	0.6717	67.17%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	-	0.6396	63.96%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.7121	71.21%
Acute Oral Toxicity (c)	III	0.7567	75.67%
Estrogen receptor binding	+	0.7422	74.22%
Androgen receptor binding	+	0.7139	71.39%
Thyroid receptor binding	-	0.5800	58.00%
Glucocorticoid receptor binding	-	0.5600	56.00%
Aromatase binding	-	0.6038	60.38%
PPAR gamma	-	0.5112	51.12%
Honey bee toxicity	-	0.9587	95.87%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	+	0.8365	83.65%
Fish aquatic toxicity	+	0.9953	99.53%

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	97.99%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.85%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.78%	92.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.45%	86.33%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.54%	80.78%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.38%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.22%	95.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.92%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.69%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.39%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	84.98%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	82.70%	91.49%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.74%	96.37%
CHEMBL3194	P02766	Transthyretin	81.51%	90.71%

Plants that contains it

• Symphyopappus reticulatus

Cross-Links

• PubChem: 12184040
• LOTUS: LTS0082557
• wikiData: Q105292210