3-(7-Methoxy-2-oxochromen-8-yl)-2-methylbut-2-enal

Details

• Internal ID: f598500b-d05f-4001-8841-afa25cdac9d1
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(7-methoxy-2-oxochromen-8-yl)-2-methylbut-2-enal
• SMILES (Canonical): CC(=C(C)C1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
• SMILES (Isomeric): CC(=C(C)C1=C(C=CC2=C1OC(=O)C=C2)OC)C=O
• InChI: InChI=1S/C15H14O4/c1-9(8-16)10(2)14-12(18-3)6-4-11-5-7-13(17)19-15(11)14/h4-8H,1-3H3
• InChI Key: JSPFGMUFGCFXKI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9901	99.01%
Caco-2	+	0.8818	88.18%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6639	66.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9282	92.82%
OATP1B3 inhibitior	+	0.9841	98.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7076	70.76%
P-glycoprotein inhibitior	-	0.6593	65.93%
P-glycoprotein substrate	-	0.8946	89.46%
CYP3A4 substrate	-	0.5744	57.44%
CYP2C9 substrate	-	0.6435	64.35%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.6019	60.19%
CYP2C9 inhibition	-	0.8126	81.26%
CYP2C19 inhibition	+	0.5839	58.39%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	+	0.8939	89.39%
CYP2C8 inhibition	-	0.7253	72.53%
CYP inhibitory promiscuity	+	0.8192	81.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.4822	48.22%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8678	86.78%
Skin irritation	-	0.7589	75.89%
Skin corrosion	-	0.9827	98.27%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4333	43.33%
Micronuclear	+	0.7659	76.59%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8645	86.45%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6981	69.81%
Acute Oral Toxicity (c)	II	0.5793	57.93%
Estrogen receptor binding	+	0.8262	82.62%
Androgen receptor binding	+	0.6751	67.51%
Thyroid receptor binding	-	0.5711	57.11%
Glucocorticoid receptor binding	+	0.6878	68.78%
Aromatase binding	+	0.8905	89.05%
PPAR gamma	-	0.5181	51.81%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9920	99.20%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	86.40%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.02%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.01%	99.23%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.16%	85.30%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.49%	91.11%

Plants that contains it

• Micromelum minutum
• Murraya paniculata

Cross-Links

• PubChem: 78385337
• LOTUS: LTS0249278
• wikiData: Q105134501