Methyl 8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate

Details

• Internal ID: c765c2ec-2c5b-4177-8277-b37061e4c46b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalate esters > m-Phthalate esters
• IUPAC Name: methyl 8-hydroxy-3-methyl-1-oxo-3,4-dihydroisochromene-5-carboxylate
• SMILES (Canonical): CC1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)OC
• SMILES (Isomeric): CC1CC2=C(C=CC(=C2C(=O)O1)O)C(=O)OC
• InChI: InChI=1S/C12H12O5/c1-6-5-8-7(11(14)16-2)3-4-9(13)10(8)12(15)17-6/h3-4,6,13H,5H2,1-2H3
• InChI Key: DNZSCKMZMWYBGM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₅
• Molecular Weight: 236.22 g/mol
• Exact Mass: 236.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9480	94.80%
Caco-2	+	0.6337	63.37%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6914	69.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9804	98.04%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9659	96.59%
P-glycoprotein inhibitior	-	0.9563	95.63%
P-glycoprotein substrate	-	0.8604	86.04%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.6383	63.83%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.8197	81.97%
CYP2C9 inhibition	-	0.5241	52.41%
CYP2C19 inhibition	-	0.8423	84.23%
CYP2D6 inhibition	-	0.7726	77.26%
CYP1A2 inhibition	+	0.7210	72.10%
CYP2C8 inhibition	-	0.8345	83.45%
CYP inhibitory promiscuity	-	0.8548	85.48%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6222	62.22%
Eye corrosion	-	0.9632	96.32%
Eye irritation	+	0.9109	91.09%
Skin irritation	-	0.7608	76.08%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6672	66.72%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5956	59.56%
skin sensitisation	-	0.9126	91.26%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.7257	72.57%
Acute Oral Toxicity (c)	I	0.3962	39.62%
Estrogen receptor binding	+	0.5716	57.16%
Androgen receptor binding	-	0.5960	59.60%
Thyroid receptor binding	-	0.6687	66.87%
Glucocorticoid receptor binding	-	0.6462	64.62%
Aromatase binding	-	0.8153	81.53%
PPAR gamma	-	0.5790	57.90%
Honey bee toxicity	-	0.9264	92.64%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.8496	84.96%

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	98.86%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.46%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.96%	99.23%
CHEMBL2535	P11166	Glucose transporter	87.54%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.55%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.17%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.23%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.02%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.54%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.25%	91.19%

Plants that contains it

• Picea glauca

Cross-Links

• PubChem: 5242128
• LOTUS: LTS0059436
• wikiData: Q104985863