Emefuranone A1

Details

• Internal ID: 5b3f9e6b-6301-44e4-bf6f-880b1db28ea4
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3R)-3-[(2R,3R)-2,3-dihydroxyoctyl]-7-hydroxy-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
• InChI: InChI=1S/C21H30O5/c1-4-5-6-7-15(22)17(24)12-18-19-14(9-8-13(2)3)10-11-16(23)20(19)21(25)26-18/h8,10-11,15,17-18,22-24H,4-7,9,12H2,1-3H3/t15-,17-,18-/m1/s1
• InChI Key: ZFTKJAWVCXVCCO-KBAYOESNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 3.80
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	-	0.6321	63.21%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7271	72.71%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9004	90.04%
OATP1B3 inhibitior	+	0.9080	90.80%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5141	51.41%
P-glycoprotein inhibitior	-	0.6933	69.33%
P-glycoprotein substrate	-	0.5902	59.02%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	0.5613	56.13%
CYP2D6 substrate	-	0.8380	83.80%
CYP3A4 inhibition	+	0.7003	70.03%
CYP2C9 inhibition	-	0.6329	63.29%
CYP2C19 inhibition	+	0.6431	64.31%
CYP2D6 inhibition	-	0.8267	82.67%
CYP1A2 inhibition	+	0.7392	73.92%
CYP2C8 inhibition	-	0.7731	77.31%
CYP inhibitory promiscuity	-	0.6973	69.73%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6043	60.43%
Eye corrosion	-	0.9895	98.95%
Eye irritation	-	0.8858	88.58%
Skin irritation	-	0.6884	68.84%
Skin corrosion	-	0.9340	93.40%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5214	52.14%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.7247	72.47%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.4689	46.89%
Acute Oral Toxicity (c)	II	0.3477	34.77%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	+	0.6860	68.60%
Thyroid receptor binding	+	0.5587	55.87%
Glucocorticoid receptor binding	+	0.7302	73.02%
Aromatase binding	+	0.5706	57.06%
PPAR gamma	+	0.7906	79.06%
Honey bee toxicity	-	0.8959	89.59%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5447	54.47%
Fish aquatic toxicity	+	0.9967	99.67%

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	98.97%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.31%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.33%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.10%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.62%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.74%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.00%	96.37%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.46%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.43%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.90%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.79%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589367
• LOTUS: LTS0233810
• wikiData: Q105374677