Neoenterocin A

Details

• Internal ID: d7c588ca-92d9-4ebf-91bc-f17142dca2c6
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Heterocyclic fatty acids > Furanoid fatty acids
• IUPAC Name: 1-[(6S)-6-hydroxy-3-[(E)-2-methoxyprop-1-enyl]-4-oxo-6,7-dihydro-5H-2-benzofuran-1-yl]-2-phenylethane-1,2-dione
• InChI: InChI=1S/C20H18O6/c1-11(25-2)8-16-17-14(9-13(21)10-15(17)22)20(26-16)19(24)18(23)12-6-4-3-5-7-12/h3-8,13,21H,9-10H2,1-2H3/b11-8+/t13-/m0/s1
• InChI Key: JBIMWARAATZDME-YKWSONSWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 93.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6470	64.70%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7297	72.97%
OATP2B1 inhibitior	-	0.5885	58.85%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9534	95.34%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7482	74.82%
P-glycoprotein inhibitior	+	0.7026	70.26%
P-glycoprotein substrate	-	0.8004	80.04%
CYP3A4 substrate	+	0.5624	56.24%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.8034	80.34%
CYP3A4 inhibition	-	0.7122	71.22%
CYP2C9 inhibition	-	0.7511	75.11%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8041	80.41%
CYP1A2 inhibition	+	0.7412	74.12%
CYP2C8 inhibition	+	0.5573	55.73%
CYP inhibitory promiscuity	-	0.5370	53.70%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4932	49.32%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8256	82.56%
Skin irritation	-	0.8025	80.25%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5942	59.42%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6776	67.76%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5733	57.33%
Acute Oral Toxicity (c)	II	0.3756	37.56%
Estrogen receptor binding	+	0.8024	80.24%
Androgen receptor binding	+	0.8128	81.28%
Thyroid receptor binding	-	0.6200	62.00%
Glucocorticoid receptor binding	+	0.7094	70.94%
Aromatase binding	-	0.5802	58.02%
PPAR gamma	+	0.7730	77.30%
Honey bee toxicity	-	0.8123	81.23%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9439	94.39%

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	98.45%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.82%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.06%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL5028	O14672	ADAM10	86.28%	97.50%
CHEMBL2535	P11166	Glucose transporter	85.42%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.34%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	82.45%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683280
• LOTUS: LTS0015226
• wikiData: Q105124364