Pantheric Acid C

Details

• Internal ID: e30a4160-eda2-4f34-a1d7-2e9d69d85174
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-10-methoxy-10-oxodec-2-enoic acid
• SMILES (Canonical): COC(=O)CCCCCCC=CC(=O)O
• SMILES (Isomeric): COC(=O)CCCCCC/C=C/C(=O)O
• InChI: InChI=1S/C11H18O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h6,8H,2-5,7,9H2,1H3,(H,12,13)/b8-6+
• InChI Key: PAZIVHODBVDWOT-SOFGYWHQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₄
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.12050905 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8989	89.89%
Caco-2	+	0.7828	78.28%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8281	82.81%
OATP2B1 inhibitior	-	0.8511	85.11%
OATP1B1 inhibitior	+	0.9005	90.05%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7825	78.25%
P-glycoprotein inhibitior	-	0.9771	97.71%
P-glycoprotein substrate	-	0.9404	94.04%
CYP3A4 substrate	-	0.5946	59.46%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8921	89.21%
CYP3A4 inhibition	-	0.9526	95.26%
CYP2C9 inhibition	-	0.9211	92.11%
CYP2C19 inhibition	-	0.9485	94.85%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.8219	82.19%
CYP2C8 inhibition	-	0.8923	89.23%
CYP inhibitory promiscuity	-	0.9622	96.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7458	74.58%
Carcinogenicity (trinary)	Non-required	0.7904	79.04%
Eye corrosion	+	0.5423	54.23%
Eye irritation	+	0.8731	87.31%
Skin irritation	-	0.6814	68.14%
Skin corrosion	-	0.9838	98.38%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5118	51.18%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.7536	75.36%
Respiratory toxicity	-	0.8333	83.33%
Reproductive toxicity	-	0.8280	82.80%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.5664	56.64%
Acute Oral Toxicity (c)	III	0.5451	54.51%
Estrogen receptor binding	-	0.6818	68.18%
Androgen receptor binding	-	0.8238	82.38%
Thyroid receptor binding	-	0.6148	61.48%
Glucocorticoid receptor binding	-	0.5670	56.70%
Aromatase binding	-	0.7908	79.08%
PPAR gamma	-	0.4919	49.19%
Honey bee toxicity	-	0.9552	95.52%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6624	66.24%
Fish aquatic toxicity	+	0.9317	93.17%

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	97.10%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	85.89%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.95%	94.33%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	83.67%	85.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.39%	96.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.97%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145721313
• LOTUS: LTS0227510
• wikiData: Q105204973