[(1R)-2-formyl-5-hydroxy-7-methoxy-1H-isoquinolin-1-yl]methyl acetate

Details

• Internal ID: f927a733-9772-4895-aeac-3659c814ee9c
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: [(1R)-2-formyl-5-hydroxy-7-methoxy-1H-isoquinolin-1-yl]methyl acetate
• InChI: InChI=1S/C14H15NO5/c1-9(17)20-7-13-12-5-10(19-2)6-14(18)11(12)3-4-15(13)8-16/h3-6,8,13,18H,7H2,1-2H3/t13-/m0/s1
• InChI Key: UQTIXOCPRRVPGA-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₅NO₅
• Molecular Weight: 277.27 g/mol
• Exact Mass: 277.09502258 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 5
• 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	+	0.9560	95.60%
Caco-2	+	0.7840	78.40%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.5686	56.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8485	84.85%
OATP1B3 inhibitior	+	0.9408	94.08%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5623	56.23%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.7182	71.82%
CYP3A4 substrate	+	0.5474	54.74%
CYP2C9 substrate	+	0.6056	60.56%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.6119	61.19%
CYP2C9 inhibition	-	0.8201	82.01%
CYP2C19 inhibition	-	0.7272	72.72%
CYP2D6 inhibition	-	0.8405	84.05%
CYP1A2 inhibition	+	0.5210	52.10%
CYP2C8 inhibition	+	0.4698	46.98%
CYP inhibitory promiscuity	+	0.5498	54.98%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9650	96.50%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8530	85.30%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9569	95.69%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6586	65.86%
Micronuclear	+	0.7233	72.33%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.9022	90.22%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5231	52.31%
Acute Oral Toxicity (c)	III	0.7175	71.75%
Estrogen receptor binding	+	0.6019	60.19%
Androgen receptor binding	+	0.7657	76.57%
Thyroid receptor binding	+	0.6274	62.74%
Glucocorticoid receptor binding	-	0.5936	59.36%
Aromatase binding	-	0.4852	48.52%
PPAR gamma	-	0.7205	72.05%
Honey bee toxicity	-	0.9087	90.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8804	88.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.48%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.83%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.64%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.61%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.29%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.24%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.50%	99.15%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.10%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	81.80%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162865221
• LOTUS: LTS0155319
• wikiData: Q105277448