Plakortic Acid

Details

• Internal ID: a18d3808-1b89-4027-8fb4-5b58a0ca3eb9
• Taxonomy: Organoheterocyclic compounds > Dioxanes > 1,2-dioxanes
• IUPAC Name: 2-[4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetic acid
• InChI: InChI=1S/C17H30O4/c1-5-8-9-13(6-2)11-17(4)12-14(7-3)15(20-21-17)10-16(18)19/h8-9,13-15H,5-7,10-12H2,1-4H3,(H,18,19)/b9-8+
• InChI Key: ZCLJFHUIADAYRQ-CMDGGOBGSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀O₄
• Molecular Weight: 298.40 g/mol
• Exact Mass: 298.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

• 87803-10-9
• CHEBI:80948
• 2-[4-ethyl-6-[(E)-2-ethylhex-3-enyl]-6-methyldioxan-3-yl]acetic acid
• DTXSID00439371
• C17158
• Q27154919
• 4-ethyl-(6-[(3e)-2-ethyl-3-hexen-1-yl]-6-methyl-1,2-dioxan-3-yl)acetic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9641	96.41%
Caco-2	+	0.7790	77.90%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5120	51.20%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8455	84.55%
OATP1B3 inhibitior	+	0.9231	92.31%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6885	68.85%
P-glycoprotein inhibitior	-	0.8359	83.59%
P-glycoprotein substrate	-	0.7964	79.64%
CYP3A4 substrate	+	0.5257	52.57%
CYP2C9 substrate	-	0.5712	57.12%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.6451	64.51%
CYP2C9 inhibition	-	0.8546	85.46%
CYP2C19 inhibition	-	0.8494	84.94%
CYP2D6 inhibition	-	0.9507	95.07%
CYP1A2 inhibition	-	0.8028	80.28%
CYP2C8 inhibition	-	0.8323	83.23%
CYP inhibitory promiscuity	-	0.9664	96.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6757	67.57%
Eye corrosion	-	0.9620	96.20%
Eye irritation	-	0.9328	93.28%
Skin irritation	-	0.5908	59.08%
Skin corrosion	-	0.9367	93.67%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3911	39.11%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	+	0.5181	51.81%
skin sensitisation	-	0.6485	64.85%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6903	69.03%
Acute Oral Toxicity (c)	III	0.6034	60.34%
Estrogen receptor binding	+	0.8065	80.65%
Androgen receptor binding	-	0.5549	55.49%
Thyroid receptor binding	+	0.6498	64.98%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5962	59.62%
PPAR gamma	-	0.5198	51.98%
Honey bee toxicity	-	0.8956	89.56%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9587	95.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.36%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.80%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.08%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.12%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.93%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.47%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.18%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.33%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10402441
• LOTUS: LTS0139439
• wikiData: Q27154919