(7R)-3-methyl-7-(3-oxobutyl)-7H-furo[3,4-f][1]benzofuran-5-one

Details

• Internal ID: 7d5e7135-bd3a-4a84-90c9-c0e74b461792
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (7R)-3-methyl-7-(3-oxobutyl)-7H-furo[3,4-f][1]benzofuran-5-one
• SMILES (Canonical): CC1=COC2=CC3=C(C=C12)C(=O)OC3CCC(=O)C
• SMILES (Isomeric): CC1=COC2=CC3=C(C=C12)C(=O)O[C@@H]3CCC(=O)C
• InChI: InChI=1S/C15H14O4/c1-8-7-18-14-6-11-12(5-10(8)14)15(17)19-13(11)4-3-9(2)16/h5-7,13H,3-4H2,1-2H3/t13-/m1/s1
• InChI Key: BOKOKIJORDKLLI-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 56.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9906	99.06%
Caco-2	+	0.8026	80.26%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7096	70.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6005	60.05%
P-glycoprotein inhibitior	-	0.8291	82.91%
P-glycoprotein substrate	-	0.8046	80.46%
CYP3A4 substrate	+	0.5407	54.07%
CYP2C9 substrate	-	0.5861	58.61%
CYP2D6 substrate	-	0.8630	86.30%
CYP3A4 inhibition	-	0.8998	89.98%
CYP2C9 inhibition	-	0.7921	79.21%
CYP2C19 inhibition	-	0.8060	80.60%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	+	0.5060	50.60%
CYP2C8 inhibition	-	0.6572	65.72%
CYP inhibitory promiscuity	-	0.9171	91.71%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6654	66.54%
Eye corrosion	-	0.9649	96.49%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.7482	74.82%
Skin corrosion	-	0.8587	85.87%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3710	37.10%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6983	69.83%
skin sensitisation	-	0.7336	73.36%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8093	80.93%
Acute Oral Toxicity (c)	III	0.8090	80.90%
Estrogen receptor binding	+	0.6223	62.23%
Androgen receptor binding	+	0.5728	57.28%
Thyroid receptor binding	-	0.7183	71.83%
Glucocorticoid receptor binding	+	0.6550	65.50%
Aromatase binding	-	0.5051	50.51%
PPAR gamma	-	0.5809	58.09%
Honey bee toxicity	-	0.9134	91.34%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9656	96.56%

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	96.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.27%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.11%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.84%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.06%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.12%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.84%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.46%	86.33%

Plants that contains it

• Euryops hebecarpus

Cross-Links

• PubChem: 15599684
• LOTUS: LTS0062624
• wikiData: Q104939288