(-)-petchioic B

Details

• Internal ID: 54d3a4a2-261b-467b-97a6-824efb3c28ac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 2-[(1S)-3-ethyl-1-methoxycarbonylcyclohex-2-en-1-yl]acetic acid
• InChI: InChI=1S/C12H18O4/c1-3-9-5-4-6-12(7-9,8-10(13)14)11(15)16-2/h7H,3-6,8H2,1-2H3,(H,13,14)/t12-/m1/s1
• InChI Key: MHGVHCDAKLKLEF-GFCCVEGCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9775	97.75%
Caco-2	+	0.8954	89.54%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8436	84.36%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9257	92.57%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9115	91.15%
P-glycoprotein inhibitior	-	0.9768	97.68%
P-glycoprotein substrate	-	0.9071	90.71%
CYP3A4 substrate	-	0.5746	57.46%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.8546	85.46%
CYP2C9 inhibition	-	0.8976	89.76%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.8929	89.29%
CYP1A2 inhibition	-	0.8508	85.08%
CYP2C8 inhibition	-	0.8304	83.04%
CYP inhibitory promiscuity	-	0.8980	89.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7815	78.15%
Carcinogenicity (trinary)	Non-required	0.7428	74.28%
Eye corrosion	-	0.9540	95.40%
Eye irritation	+	0.7525	75.25%
Skin irritation	-	0.6795	67.95%
Skin corrosion	-	0.9876	98.76%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7348	73.48%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5355	53.55%
skin sensitisation	+	0.5168	51.68%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.6179	61.79%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8501	85.01%
Acute Oral Toxicity (c)	III	0.5712	57.12%
Estrogen receptor binding	-	0.8861	88.61%
Androgen receptor binding	-	0.5065	50.65%
Thyroid receptor binding	-	0.7151	71.51%
Glucocorticoid receptor binding	-	0.6513	65.13%
Aromatase binding	-	0.8529	85.29%
PPAR gamma	-	0.7096	70.96%
Honey bee toxicity	-	0.9576	95.76%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9817	98.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	98.02%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.29%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.72%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.01%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	87.54%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.08%	95.56%
CHEMBL4208	P20618	Proteasome component C5	82.81%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.72%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	81.57%	91.19%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.02%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584672
• LOTUS: LTS0236764
• wikiData: Q77373751