Microsphaerophthalide D

Details

• Internal ID: 8feff8fc-e968-45e3-a393-5ca237ed535b
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3S)-3-ethoxy-5-hydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C14H18O6/c1-5-19-14-9-8(6-17-3)11(15)7(2)12(18-4)10(9)13(16)20-14/h14-15H,5-6H2,1-4H3/t14-/m0/s1
• InChI Key: OMFAQMMYOMIGGR-AWEZNQCLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₆
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.11033829 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.06
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• RefChem:158783
• CHEBI:226977
• (3S)-3-ethoxy-5-hydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzouran-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.6799	67.99%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5980	59.80%
OATP2B1 inhibitior	-	0.8501	85.01%
OATP1B1 inhibitior	+	0.7843	78.43%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7723	77.23%
P-glycoprotein inhibitior	-	0.7323	73.23%
P-glycoprotein substrate	-	0.8748	87.48%
CYP3A4 substrate	+	0.5812	58.12%
CYP2C9 substrate	-	0.5962	59.62%
CYP2D6 substrate	-	0.8457	84.57%
CYP3A4 inhibition	-	0.8565	85.65%
CYP2C9 inhibition	+	0.6510	65.10%
CYP2C19 inhibition	+	0.5806	58.06%
CYP2D6 inhibition	-	0.9376	93.76%
CYP1A2 inhibition	+	0.6405	64.05%
CYP2C8 inhibition	-	0.5584	55.84%
CYP inhibitory promiscuity	-	0.6308	63.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5453	54.53%
Eye corrosion	-	0.9795	97.95%
Eye irritation	+	0.5867	58.67%
Skin irritation	-	0.8485	84.85%
Skin corrosion	-	0.9685	96.85%
Ames mutagenesis	+	0.5746	57.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7689	76.89%
Micronuclear	-	0.5941	59.41%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.6818	68.18%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5324	53.24%
Acute Oral Toxicity (c)	III	0.5336	53.36%
Estrogen receptor binding	+	0.8190	81.90%
Androgen receptor binding	-	0.5088	50.88%
Thyroid receptor binding	+	0.5978	59.78%
Glucocorticoid receptor binding	+	0.7373	73.73%
Aromatase binding	-	0.5993	59.93%
PPAR gamma	+	0.6932	69.32%
Honey bee toxicity	-	0.8605	86.05%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9384	93.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.10%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.55%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.16%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.26%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.05%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.58%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.17%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.50%	99.23%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	82.07%	95.55%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.36%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.28%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71496881
• LOTUS: LTS0271382
• wikiData: Q77512801