Epiaspereusin A

Details

• Internal ID: 171039fb-5c6c-44f9-b612-4290a26b9f53
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (E)-3-methoxy-3-[(3R,4R,5R)-5-methoxy-4,5-dimethyloxolan-3-yl]prop-2-enoic acid
• InChI: InChI=1S/C11H18O5/c1-7-8(6-16-11(7,2)15-4)9(14-3)5-10(12)13/h5,7-8H,6H2,1-4H3,(H,12,13)/b9-5+/t7-,8+,11-/m1/s1
• InChI Key: LGJVYTQKCOXZFU-VURDHHOUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₅
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.11542367 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.25
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• (E)-3-methoxy-3-[(3R,4R,5R)-5-methoxy-4,5-dimethyloxolan-3-yl]prop-2-enoic acid
• (E)-3-methoxy-3-((3R,4R,5R)-5-methoxy-4,5-dimethyloxolan-3-yl)prop-2-enoic acid
• RefChem:137140
• CHEBI:215259

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9549	95.49%
Caco-2	+	0.5520	55.20%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6809	68.09%
OATP2B1 inhibitior	-	0.8517	85.17%
OATP1B1 inhibitior	+	0.9193	91.93%
OATP1B3 inhibitior	+	0.9482	94.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8612	86.12%
P-glycoprotein inhibitior	-	0.9170	91.70%
P-glycoprotein substrate	-	0.8140	81.40%
CYP3A4 substrate	+	0.5563	55.63%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.9181	91.81%
CYP3A4 inhibition	-	0.9035	90.35%
CYP2C9 inhibition	-	0.8997	89.97%
CYP2C19 inhibition	-	0.8764	87.64%
CYP2D6 inhibition	-	0.9641	96.41%
CYP1A2 inhibition	-	0.7019	70.19%
CYP2C8 inhibition	-	0.9051	90.51%
CYP inhibitory promiscuity	-	0.8396	83.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8828	88.28%
Carcinogenicity (trinary)	Non-required	0.5940	59.40%
Eye corrosion	-	0.9386	93.86%
Eye irritation	-	0.8148	81.48%
Skin irritation	-	0.6139	61.39%
Skin corrosion	-	0.9633	96.33%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.6160	61.60%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5574	55.74%
skin sensitisation	-	0.8076	80.76%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.4768	47.68%
Acute Oral Toxicity (c)	III	0.4533	45.33%
Estrogen receptor binding	-	0.5315	53.15%
Androgen receptor binding	-	0.5297	52.97%
Thyroid receptor binding	-	0.6307	63.07%
Glucocorticoid receptor binding	-	0.5919	59.19%
Aromatase binding	-	0.8117	81.17%
PPAR gamma	-	0.6652	66.52%
Honey bee toxicity	-	0.7463	74.63%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.8032	80.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	91.75%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.27%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.76%	85.14%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.06%	89.50%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.89%	94.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.81%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	80.10%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590891
• LOTUS: LTS0254807
• wikiData: Q105151406