[1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] acetate

Details

• Internal ID: 776ca99f-5542-4e71-ae13-0828f766f026
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobut-2-en-2-yl] acetate
• SMILES (Canonical): CC(=C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C)C
• SMILES (Isomeric): CC(=C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C)C
• InChI: InChI=1S/C17H16O6/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/h5-8H,1-4H3
• InChI Key: MDZMLCBVLYJYDB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.7902	79.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6390	63.90%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	-	0.8126	81.26%
CYP3A4 substrate	-	0.5360	53.60%
CYP2C9 substrate	-	0.5964	59.64%
CYP2D6 substrate	-	0.8786	87.86%
CYP3A4 inhibition	-	0.5904	59.04%
CYP2C9 inhibition	-	0.7017	70.17%
CYP2C19 inhibition	+	0.8123	81.23%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	+	0.8729	87.29%
CYP2C8 inhibition	-	0.6278	62.78%
CYP inhibitory promiscuity	+	0.7830	78.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.6568	65.68%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4407	44.07%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8144	81.44%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.6636	66.36%
Acute Oral Toxicity (c)	III	0.5250	52.50%
Estrogen receptor binding	+	0.7304	73.04%
Androgen receptor binding	+	0.7108	71.08%
Thyroid receptor binding	-	0.6694	66.94%
Glucocorticoid receptor binding	+	0.6199	61.99%
Aromatase binding	+	0.6887	68.87%
PPAR gamma	+	0.5710	57.10%
Honey bee toxicity	-	0.9374	93.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7449	74.49%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.81%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.20%	99.23%
CHEMBL1255126	O15151	Protein Mdm4	83.94%	90.20%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.47%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.66%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.64%	91.11%

Plants that contains it

• Leionema ralstonii

Cross-Links

• PubChem: 14235341
• LOTUS: LTS0147222
• wikiData: Q105162081