Pestalotiopamide E

Details

• Internal ID: fcc900cc-116f-4d72-9ae8-bfa37e804881
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: 3-[[(Z)-5-acetyloxy-3-methylpent-2-enoyl]amino]propanoic acid
• SMILES (Canonical): CC(=CC(=O)NCCC(=O)O)CCOC(=O)C
• SMILES (Isomeric): C/C(=C/C(=O)NCCC(=O)O)/CCOC(=O)C
• InChI: InChI=1S/C11H17NO5/c1-8(4-6-17-9(2)13)7-10(14)12-5-3-11(15)16/h7H,3-6H2,1-2H3,(H,12,14)(H,15,16)/b8-7-
• InChI Key: BTSIVTZQXXCWQD-FPLPWBNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₅
• Molecular Weight: 243.26 g/mol
• Exact Mass: 243.11067264 g/mol
• Topological Polar Surface Area (TPSA): 92.70 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.48
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6652	66.52%
Caco-2	-	0.5385	53.85%
Blood Brain Barrier	+	0.7411	74.11%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6882	68.82%
OATP2B1 inhibitior	-	0.8539	85.39%
OATP1B1 inhibitior	+	0.9170	91.70%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.8218	82.18%
OCT2 inhibitior	-	0.9588	95.88%
BSEP inhibitior	-	0.8830	88.30%
P-glycoprotein inhibitior	-	0.9503	95.03%
P-glycoprotein substrate	-	0.8255	82.55%
CYP3A4 substrate	-	0.5414	54.14%
CYP2C9 substrate	+	0.6079	60.79%
CYP2D6 substrate	-	0.9030	90.30%
CYP3A4 inhibition	-	0.9583	95.83%
CYP2C9 inhibition	-	0.7957	79.57%
CYP2C19 inhibition	-	0.8622	86.22%
CYP2D6 inhibition	-	0.9133	91.33%
CYP1A2 inhibition	-	0.7871	78.71%
CYP2C8 inhibition	-	0.8957	89.57%
CYP inhibitory promiscuity	-	0.8674	86.74%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6787	67.87%
Eye corrosion	-	0.9683	96.83%
Eye irritation	+	0.5391	53.91%
Skin irritation	-	0.8252	82.52%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5095	50.95%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8258	82.58%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.8628	86.28%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5914	59.14%
Acute Oral Toxicity (c)	III	0.5227	52.27%
Estrogen receptor binding	-	0.5965	59.65%
Androgen receptor binding	-	0.5236	52.36%
Thyroid receptor binding	-	0.6974	69.74%
Glucocorticoid receptor binding	-	0.5970	59.70%
Aromatase binding	-	0.7105	71.05%
PPAR gamma	-	0.6987	69.87%
Honey bee toxicity	-	0.8987	89.87%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.4923	49.23%

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	94.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.32%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.45%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.71%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.64%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	83.80%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.67%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.87%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.73%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588752
• LOTUS: LTS0262152
• wikiData: Q104945840