[2-Methoxy-3-(3-methylbut-2-enyl)-4-oxochromen-5-yl]methyl acetate

Details

• Internal ID: 8ed33e3a-6778-448e-9d5c-3beea1dc2f44
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones > 2-methoxychromones
• IUPAC Name: [2-methoxy-3-(3-methylbut-2-enyl)-4-oxochromen-5-yl]methyl acetate
• InChI: InChI=1S/C18H20O5/c1-11(2)8-9-14-17(20)16-13(10-22-12(3)19)6-5-7-15(16)23-18(14)21-4/h5-8H,9-10H2,1-4H3
• InChI Key: NZGURNQEJPJORD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.37
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.8300	83.00%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7524	75.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9133	91.33%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8615	86.15%
P-glycoprotein inhibitior	+	0.6433	64.33%
P-glycoprotein substrate	-	0.8180	81.80%
CYP3A4 substrate	+	0.5475	54.75%
CYP2C9 substrate	+	0.5892	58.92%
CYP2D6 substrate	-	0.8636	86.36%
CYP3A4 inhibition	-	0.7270	72.70%
CYP2C9 inhibition	+	0.7797	77.97%
CYP2C19 inhibition	+	0.9066	90.66%
CYP2D6 inhibition	-	0.7826	78.26%
CYP1A2 inhibition	+	0.9513	95.13%
CYP2C8 inhibition	-	0.7231	72.31%
CYP inhibitory promiscuity	+	0.8484	84.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.7247	72.47%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.6642	66.42%
Skin irritation	-	0.8199	81.99%
Skin corrosion	-	0.9721	97.21%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5133	51.33%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7597	75.97%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5459	54.59%
Acute Oral Toxicity (c)	III	0.7210	72.10%
Estrogen receptor binding	+	0.8133	81.33%
Androgen receptor binding	+	0.6834	68.34%
Thyroid receptor binding	-	0.5401	54.01%
Glucocorticoid receptor binding	+	0.8446	84.46%
Aromatase binding	+	0.6483	64.83%
PPAR gamma	+	0.8434	84.34%
Honey bee toxicity	-	0.8290	82.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9964	99.64%

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	98.36%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.13%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	92.59%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.17%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.50%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.27%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.05%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.36%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.20%	89.00%

Plants that contains it

• Bothriocline longipes

Cross-Links

• PubChem: 163050532
• LOTUS: LTS0236732
• wikiData: Q105187912