Biscogniphthalide D

Details

• Internal ID: 8799a66c-ee82-495f-8a39-f1f5b5967e6e
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: 7-hydroxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C11H12O4/c1-6-3-7(4-14-2)8-5-15-11(13)9(8)10(6)12/h3,12H,4-5H2,1-2H3
• InChI Key: HLFZJDRFPRVQJQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₄
• Molecular Weight: 208.21 g/mol
• Exact Mass: 208.07355886 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9685	96.85%
Caco-2	+	0.8242	82.42%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6597	65.97%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.9284	92.84%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8160	81.60%
P-glycoprotein inhibitior	-	0.9466	94.66%
P-glycoprotein substrate	-	0.9451	94.51%
CYP3A4 substrate	-	0.5127	51.27%
CYP2C9 substrate	-	0.5660	56.60%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	+	0.5000	50.00%
CYP2C9 inhibition	+	0.6489	64.89%
CYP2C19 inhibition	+	0.6297	62.97%
CYP2D6 inhibition	-	0.8363	83.63%
CYP1A2 inhibition	+	0.5516	55.16%
CYP2C8 inhibition	-	0.7628	76.28%
CYP inhibitory promiscuity	+	0.5666	56.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5482	54.82%
Eye corrosion	-	0.9733	97.33%
Eye irritation	+	0.9059	90.59%
Skin irritation	-	0.8208	82.08%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7651	76.51%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	+	0.6677	66.77%
skin sensitisation	-	0.6820	68.20%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5593	55.93%
Acute Oral Toxicity (c)	III	0.3630	36.30%
Estrogen receptor binding	-	0.6911	69.11%
Androgen receptor binding	+	0.7137	71.37%
Thyroid receptor binding	-	0.7335	73.35%
Glucocorticoid receptor binding	-	0.6781	67.81%
Aromatase binding	-	0.7136	71.36%
PPAR gamma	+	0.5609	56.09%
Honey bee toxicity	-	0.9278	92.78%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9624	96.24%

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	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.36%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.80%	94.73%
CHEMBL4208	P20618	Proteasome component C5	89.16%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.96%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.69%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.13%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.69%	96.95%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	81.25%	98.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.55%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683418
• LOTUS: LTS0193654
• wikiData: Q105030135