[1-Hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] acetate

Details

• Internal ID: a17e84c0-aaf1-481a-a407-ad4736e5b8e4
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-hydroxy-1-(7-methoxy-2-oxochromen-8-yl)-3-methylbutan-2-yl] acetate
• SMILES (Canonical): CC(C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC(=O)C
• SMILES (Isomeric): CC(C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)OC(=O)C
• InChI: InChI=1S/C17H20O6/c1-9(2)16(22-10(3)18)15(20)14-12(21-4)7-5-11-6-8-13(19)23-17(11)14/h5-9,15-16,20H,1-4H3
• InChI Key: VUUGQCANCJNEDZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.42
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9513	95.13%
Caco-2	+	0.7371	73.71%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7126	71.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6179	61.79%
P-glycoprotein inhibitior	+	0.7299	72.99%
P-glycoprotein substrate	-	0.8241	82.41%
CYP3A4 substrate	-	0.5072	50.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8443	84.43%
CYP3A4 inhibition	-	0.9127	91.27%
CYP2C9 inhibition	-	0.8768	87.68%
CYP2C19 inhibition	-	0.9360	93.60%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	+	0.7874	78.74%
CYP2C8 inhibition	-	0.7748	77.48%
CYP inhibitory promiscuity	-	0.8537	85.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5796	57.96%
Eye corrosion	-	0.9801	98.01%
Eye irritation	-	0.9044	90.44%
Skin irritation	-	0.7943	79.43%
Skin corrosion	-	0.9796	97.96%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4905	49.05%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9392	93.92%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5579	55.79%
Acute Oral Toxicity (c)	II	0.4701	47.01%
Estrogen receptor binding	+	0.6658	66.58%
Androgen receptor binding	+	0.6186	61.86%
Thyroid receptor binding	-	0.6577	65.77%
Glucocorticoid receptor binding	+	0.5742	57.42%
Aromatase binding	+	0.5872	58.72%
PPAR gamma	-	0.5508	55.08%
Honey bee toxicity	-	0.8651	86.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9611	96.11%

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	98.77%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.56%	94.45%
CHEMBL2535	P11166	Glucose transporter	89.46%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	87.11%	90.20%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.60%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.83%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.47%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.31%	90.71%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.96%	85.30%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.39%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.98%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.10%	86.33%

Plants that contains it

• Murraya paniculata
• Murraya paniculata

Cross-Links

• PubChem: 5319958
• NPASS: NPC3937
• LOTUS: LTS0244622
• wikiData: Q105297431