Astrophthalide

Details

• Internal ID: 872d22c6-8b9a-4a46-966d-aac43143ef19
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters
• IUPAC Name: methyl (3R)-7-hydroxy-3-[(1R)-1-hydroxyethyl]-1-oxo-3H-2-benzofuran-4-carboxylate
• InChI: InChI=1S/C12H12O6/c1-5(13)10-8-6(11(15)17-2)3-4-7(14)9(8)12(16)18-10/h3-5,10,13-14H,1-2H3/t5-,10+/m1/s1
• InChI Key: BKNNTSDIJDLCKH-FWOIEVBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₆
• Molecular Weight: 252.22 g/mol
• Exact Mass: 252.06338810 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.77
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.6119	61.19%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7495	74.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9035	90.35%
OATP1B3 inhibitior	+	0.8455	84.55%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9724	97.24%
P-glycoprotein inhibitior	-	0.9207	92.07%
P-glycoprotein substrate	-	0.8410	84.10%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5773	57.73%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9017	90.17%
CYP2C9 inhibition	-	0.6622	66.22%
CYP2C19 inhibition	-	0.7264	72.64%
CYP2D6 inhibition	-	0.8591	85.91%
CYP1A2 inhibition	+	0.6367	63.67%
CYP2C8 inhibition	-	0.8122	81.22%
CYP inhibitory promiscuity	-	0.7918	79.18%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8902	89.02%
Carcinogenicity (trinary)	Non-required	0.5324	53.24%
Eye corrosion	-	0.8971	89.71%
Eye irritation	+	0.5667	56.67%
Skin irritation	-	0.7057	70.57%
Skin corrosion	-	0.9538	95.38%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7837	78.37%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5246	52.46%
skin sensitisation	-	0.8180	81.80%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.5221	52.21%
Acute Oral Toxicity (c)	II	0.6008	60.08%
Estrogen receptor binding	-	0.6977	69.77%
Androgen receptor binding	-	0.5653	56.53%
Thyroid receptor binding	-	0.5433	54.33%
Glucocorticoid receptor binding	+	0.5764	57.64%
Aromatase binding	-	0.8157	81.57%
PPAR gamma	-	0.6383	63.83%
Honey bee toxicity	-	0.9030	90.30%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8487	84.87%

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	97.77%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.55%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.52%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.15%	94.45%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.86%	96.38%
CHEMBL2581	P07339	Cathepsin D	90.15%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.31%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.40%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.47%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.82%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.87%	93.03%
CHEMBL301	P24941	Cyclin-dependent kinase 2	83.88%	91.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.39%	97.14%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76900253
• LOTUS: LTS0256605
• wikiData: Q77563870