Epiplakinic acid G

Details

• Internal ID: 252e81ad-745c-41b6-b8b5-68eae118a05b
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2-[(3R,5S)-5-(2,4-dimethyl-12-phenyldodecyl)-3,5-dimethyldioxolan-3-yl]acetic acid
• SMILES (Canonical): CC(CCCCCCCCC1=CC=CC=C1)CC(C)CC2(CC(OO2)(C)CC(=O)O)C
• SMILES (Isomeric): CC(CCCCCCCCC1=CC=CC=C1)CC(C)C[C@]2(C[C@](OO2)(C)CC(=O)O)C
• InChI: InChI=1S/C27H44O4/c1-22(14-10-7-5-6-8-11-15-24-16-12-9-13-17-24)18-23(2)19-26(3)21-27(4,31-30-26)20-25(28)29/h9,12-13,16-17,22-23H,5-8,10-11,14-15,18-21H2,1-4H3,(H,28,29)/t22?,23?,26-,27-/m0/s1
• InChI Key: BXUWJKHPMWARGU-LYHBZKKCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₄
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.32395988 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 8.50
• Atomic LogP (AlogP): 7.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 15

Synonyms

• CHEMBL520155

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9625	96.25%
Caco-2	-	0.6418	64.18%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6535	65.35%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.8870	88.70%
OATP1B3 inhibitior	+	0.9008	90.08%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9178	91.78%
P-glycoprotein inhibitior	+	0.6369	63.69%
P-glycoprotein substrate	-	0.5298	52.98%
CYP3A4 substrate	+	0.6220	62.20%
CYP2C9 substrate	+	0.6409	64.09%
CYP2D6 substrate	-	0.8623	86.23%
CYP3A4 inhibition	-	0.7146	71.46%
CYP2C9 inhibition	-	0.7429	74.29%
CYP2C19 inhibition	-	0.7999	79.99%
CYP2D6 inhibition	-	0.9230	92.30%
CYP1A2 inhibition	-	0.7713	77.13%
CYP2C8 inhibition	-	0.6616	66.16%
CYP inhibitory promiscuity	-	0.9279	92.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6229	62.29%
Eye corrosion	-	0.9655	96.55%
Eye irritation	-	0.9150	91.50%
Skin irritation	-	0.5794	57.94%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6817	68.17%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5636	56.36%
skin sensitisation	-	0.7839	78.39%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6466	64.66%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.7549	75.49%
Androgen receptor binding	+	0.6961	69.61%
Thyroid receptor binding	+	0.6621	66.21%
Glucocorticoid receptor binding	+	0.6511	65.11%
Aromatase binding	+	0.5930	59.30%
PPAR gamma	+	0.6516	65.16%
Honey bee toxicity	-	0.9342	93.42%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9522	95.22%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.73%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.57%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.41%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.79%	94.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.99%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.97%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.85%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	86.02%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.98%	86.33%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	85.15%	100.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	84.78%	96.25%
CHEMBL5028	O14672	ADAM10	82.00%	97.50%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.92%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10410583
• LOTUS: LTS0005168
• wikiData: Q104948441