Microsphaerophthalide C

Details

• Internal ID: 8d99c57b-1498-4153-b5f0-0798898258b6
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Benzofuranones
• IUPAC Name: (3S)-3-ethoxy-7-hydroxy-5-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
• InChI: InChI=1S/C13H14O6/c1-4-18-13-8-7(5-14)11(17-3)6(2)10(15)9(8)12(16)19-13/h5,13,15H,4H2,1-3H3/t13-/m0/s1
• InChI Key: ZZKWIQWPZCPXTI-ZDUSSCGKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.73
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.6237	62.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7536	75.36%
OATP2B1 inhibitior	-	0.8595	85.95%
OATP1B1 inhibitior	+	0.7252	72.52%
OATP1B3 inhibitior	+	0.9457	94.57%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8750	87.50%
P-glycoprotein inhibitior	-	0.8653	86.53%
P-glycoprotein substrate	-	0.8637	86.37%
CYP3A4 substrate	+	0.5434	54.34%
CYP2C9 substrate	-	0.5796	57.96%
CYP2D6 substrate	-	0.8528	85.28%
CYP3A4 inhibition	-	0.9183	91.83%
CYP2C9 inhibition	+	0.7844	78.44%
CYP2C19 inhibition	+	0.5510	55.10%
CYP2D6 inhibition	-	0.9659	96.59%
CYP1A2 inhibition	+	0.7795	77.95%
CYP2C8 inhibition	-	0.6811	68.11%
CYP inhibitory promiscuity	-	0.6719	67.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8643	86.43%
Carcinogenicity (trinary)	Non-required	0.6106	61.06%
Eye corrosion	-	0.9656	96.56%
Eye irritation	-	0.5344	53.44%
Skin irritation	-	0.8084	80.84%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7009	70.09%
Micronuclear	+	0.5433	54.33%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.7393	73.93%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5670	56.70%
Acute Oral Toxicity (c)	III	0.4392	43.92%
Estrogen receptor binding	+	0.7498	74.98%
Androgen receptor binding	-	0.5375	53.75%
Thyroid receptor binding	-	0.5403	54.03%
Glucocorticoid receptor binding	+	0.6914	69.14%
Aromatase binding	-	0.6292	62.92%
PPAR gamma	+	0.6799	67.99%
Honey bee toxicity	-	0.8301	83.01%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.46%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	94.67%	98.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.54%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.23%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.19%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.82%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.51%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.87%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.50%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.45%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102306474
• LOTUS: LTS0242658
• wikiData: Q75058819