5-(3,5-Dimethyl-1-benzofuran-6-yl)-2-methyloxolan-2-ol

Details

• Internal ID: 12c39c37-0f42-4c02-ad9d-6ff82d5bf449
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 5-(3,5-dimethyl-1-benzofuran-6-yl)-2-methyloxolan-2-ol
• SMILES (Canonical): CC1=CC2=C(C=C1C3CCC(O3)(C)O)OC=C2C
• SMILES (Isomeric): CC1=CC2=C(C=C1C3CCC(O3)(C)O)OC=C2C
• InChI: InChI=1S/C15H18O3/c1-9-6-11-10(2)8-17-14(11)7-12(9)13-4-5-15(3,16)18-13/h6-8,13,16H,4-5H2,1-3H3
• InChI Key: HGZNBZRPLXXXCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 42.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7779	77.79%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6851	68.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9234	92.34%
OATP1B3 inhibitior	+	0.8655	86.55%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7330	73.30%
P-glycoprotein inhibitior	-	0.9289	92.89%
P-glycoprotein substrate	-	0.8447	84.47%
CYP3A4 substrate	+	0.6002	60.02%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.7347	73.47%
CYP3A4 inhibition	-	0.8939	89.39%
CYP2C9 inhibition	-	0.8250	82.50%
CYP2C19 inhibition	-	0.8468	84.68%
CYP2D6 inhibition	-	0.9470	94.70%
CYP1A2 inhibition	-	0.6483	64.83%
CYP2C8 inhibition	+	0.5307	53.07%
CYP inhibitory promiscuity	-	0.8987	89.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.4772	47.72%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9212	92.12%
Skin irritation	-	0.6231	62.31%
Skin corrosion	-	0.8496	84.96%
Ames mutagenesis	-	0.6595	65.95%
Human Ether-a-go-go-Related Gene inhibition	-	0.4154	41.54%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.6805	68.05%
skin sensitisation	-	0.8011	80.11%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.8680	86.80%
Acute Oral Toxicity (c)	III	0.5054	50.54%
Estrogen receptor binding	+	0.8340	83.40%
Androgen receptor binding	+	0.6285	62.85%
Thyroid receptor binding	+	0.6290	62.90%
Glucocorticoid receptor binding	+	0.5933	59.33%
Aromatase binding	+	0.5371	53.71%
PPAR gamma	+	0.7039	70.39%
Honey bee toxicity	-	0.9253	92.53%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9430	94.30%

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	98.67%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.26%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.23%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.48%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.23%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.46%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.07%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.83%	93.04%
CHEMBL4302	P08183	P-glycoprotein 1	80.75%	92.98%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.72%	86.33%

Plants that contains it

• Euryops jacksonii

Cross-Links

• PubChem: 14890360
• LOTUS: LTS0051933
• wikiData: Q105028104