Biscogniphthalide A

Details

• Internal ID: 27d5a17c-d168-412d-bc6a-ee9d96f027ec
• Taxonomy: Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides
• IUPAC Name: methyl 2-[(2R,4R,6R)-2-(7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)-6-methyl-1,3-dioxan-4-yl]acetate
• InChI: InChI=1S/C18H22O7/c1-9-5-12(13-8-23-17(20)15(13)16(9)22-4)18-24-10(2)6-11(25-18)7-14(19)21-3/h5,10-11,18H,6-8H2,1-4H3/t10-,11-,18-/m1/s1
• InChI Key: GAIFOSFDGGZWGW-PJYBLOJUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₇
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.13655304 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	+	0.7484	74.84%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7373	73.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.8920	89.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7316	73.16%
P-glycoprotein inhibitior	+	0.5750	57.50%
P-glycoprotein substrate	-	0.5547	55.47%
CYP3A4 substrate	+	0.5971	59.71%
CYP2C9 substrate	-	0.5898	58.98%
CYP2D6 substrate	-	0.8679	86.79%
CYP3A4 inhibition	-	0.7877	78.77%
CYP2C9 inhibition	+	0.5720	57.20%
CYP2C19 inhibition	-	0.5857	58.57%
CYP2D6 inhibition	-	0.9266	92.66%
CYP1A2 inhibition	-	0.6591	65.91%
CYP2C8 inhibition	-	0.7283	72.83%
CYP inhibitory promiscuity	+	0.6190	61.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5794	57.94%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.5180	51.80%
Skin irritation	-	0.8535	85.35%
Skin corrosion	-	0.9590	95.90%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4171	41.71%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8035	80.35%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7976	79.76%
Acute Oral Toxicity (c)	III	0.4318	43.18%
Estrogen receptor binding	+	0.8974	89.74%
Androgen receptor binding	+	0.6292	62.92%
Thyroid receptor binding	+	0.5252	52.52%
Glucocorticoid receptor binding	+	0.9180	91.80%
Aromatase binding	+	0.6559	65.59%
PPAR gamma	+	0.7442	74.42%
Honey bee toxicity	-	0.8960	89.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9729	97.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.14%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.83%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.28%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.48%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.86%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.79%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.41%	97.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.93%	94.80%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.96%	96.95%
CHEMBL5028	O14672	ADAM10	82.46%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.95%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.39%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683416
• LOTUS: LTS0225726
• wikiData: Q105005412