Acremine E

Details

• Internal ID: 2c9f2f69-fa5c-42c7-b9dd-0405e56d9b85
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 2-(2-methoxypropan-2-yl)-6-methyl-1-benzofuran-5-ol
• SMILES (Canonical): CC1=CC2=C(C=C1O)C=C(O2)C(C)(C)OC
• SMILES (Isomeric): CC1=CC2=C(C=C1O)C=C(O2)C(C)(C)OC
• InChI: InChI=1S/C13H16O3/c1-8-5-11-9(6-10(8)14)7-12(16-11)13(2,3)15-4/h5-7,14H,1-4H3
• InChI Key: KQOGVLSIBVWZTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	+	0.8403	84.03%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7385	73.85%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9208	92.08%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8293	82.93%
P-glycoprotein inhibitior	-	0.8702	87.02%
P-glycoprotein substrate	-	0.8999	89.99%
CYP3A4 substrate	-	0.5352	53.52%
CYP2C9 substrate	-	0.5940	59.40%
CYP2D6 substrate	-	0.6951	69.51%
CYP3A4 inhibition	-	0.6419	64.19%
CYP2C9 inhibition	-	0.7193	71.93%
CYP2C19 inhibition	-	0.5609	56.09%
CYP2D6 inhibition	-	0.8151	81.51%
CYP1A2 inhibition	+	0.7755	77.55%
CYP2C8 inhibition	-	0.7379	73.79%
CYP inhibitory promiscuity	+	0.5525	55.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8708	87.08%
Carcinogenicity (trinary)	Warning	0.4377	43.77%
Eye corrosion	-	0.9653	96.53%
Eye irritation	+	0.6468	64.68%
Skin irritation	-	0.6918	69.18%
Skin corrosion	-	0.9293	92.93%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5493	54.93%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.7650	76.50%
Respiratory toxicity	-	0.7667	76.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	-	0.6096	60.96%
Acute Oral Toxicity (c)	III	0.6733	67.33%
Estrogen receptor binding	+	0.8292	82.92%
Androgen receptor binding	+	0.5987	59.87%
Thyroid receptor binding	-	0.5903	59.03%
Glucocorticoid receptor binding	+	0.5786	57.86%
Aromatase binding	+	0.7404	74.04%
PPAR gamma	+	0.7319	73.19%
Honey bee toxicity	-	0.9091	90.91%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8845	88.45%

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	96.13%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.42%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	90.73%	93.65%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.13%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.04%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.39%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.88%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.15%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12176069
• LOTUS: LTS0241887
• wikiData: Q77515785