7-hydroxy-3-octyl-3H-2-benzofuran-1-one

Details

• Internal ID: eb3502f8-5b67-45f3-b87f-c0408ef04e75
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: 7-hydroxy-3-octyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CCCCCCCCC1C2=C(C(=CC=C2)O)C(=O)O1
• SMILES (Isomeric): CCCCCCCCC1C2=C(C(=CC=C2)O)C(=O)O1
• InChI: InChI=1S/C16H22O3/c1-2-3-4-5-6-7-11-14-12-9-8-10-13(17)15(12)16(18)19-14/h8-10,14,17H,2-7,11H2,1H3
• InChI Key: SUNBNRKGEMWQKP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₃
• Molecular Weight: 262.34 g/mol
• Exact Mass: 262.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.6650	66.50%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Plasma membrane	0.6679	66.79%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8662	86.62%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7836	78.36%
P-glycoprotein inhibitior	-	0.8785	87.85%
P-glycoprotein substrate	-	0.7459	74.59%
CYP3A4 substrate	+	0.5060	50.60%
CYP2C9 substrate	+	0.6458	64.58%
CYP2D6 substrate	-	0.8473	84.73%
CYP3A4 inhibition	-	0.7834	78.34%
CYP2C9 inhibition	-	0.7822	78.22%
CYP2C19 inhibition	+	0.5796	57.96%
CYP2D6 inhibition	-	0.9372	93.72%
CYP1A2 inhibition	+	0.6327	63.27%
CYP2C8 inhibition	-	0.5707	57.07%
CYP inhibitory promiscuity	-	0.8211	82.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6153	61.53%
Eye corrosion	-	0.9488	94.88%
Eye irritation	+	0.5397	53.97%
Skin irritation	-	0.5618	56.18%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4922	49.22%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5827	58.27%
skin sensitisation	-	0.6475	64.75%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5246	52.46%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7051	70.51%
Acute Oral Toxicity (c)	III	0.6508	65.08%
Estrogen receptor binding	+	0.7730	77.30%
Androgen receptor binding	+	0.5438	54.38%
Thyroid receptor binding	+	0.7045	70.45%
Glucocorticoid receptor binding	-	0.5545	55.45%
Aromatase binding	-	0.7144	71.44%
PPAR gamma	+	0.8598	85.98%
Honey bee toxicity	-	0.9851	98.51%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.7368	73.68%
Fish aquatic toxicity	+	0.9846	98.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.02%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.61%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.28%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.81%	93.99%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.02%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.27%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.62%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.50%	92.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.31%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.04%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.13%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.33%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.94%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 66559294
• LOTUS: LTS0016657
• wikiData: Q104197663