Marilone A

Details

• Internal ID: c3ae29a8-0db2-48ab-88c9-be14df49c91c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxy-3,6-dimethyl-3H-2-benzofuran-1-one
• InChI: InChI=1S/C21H28O4/c1-13(2)8-7-9-14(3)10-11-24-18-12-17-16(5)25-21(22)19(17)20(23-6)15(18)4/h8,10,12,16H,7,9,11H2,1-6H3/b14-10+
• InChI Key: AGNAQFYRVWHPDW-GXDHUFHOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 5.40
• Atomic LogP (AlogP): 5.31
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	+	0.8889	88.89%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7936	79.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.8084	80.84%
P-glycoprotein inhibitior	+	0.7835	78.35%
P-glycoprotein substrate	-	0.8062	80.62%
CYP3A4 substrate	+	0.5913	59.13%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8225	82.25%
CYP3A4 inhibition	+	0.6845	68.45%
CYP2C9 inhibition	+	0.6324	63.24%
CYP2C19 inhibition	+	0.8110	81.10%
CYP2D6 inhibition	-	0.7013	70.13%
CYP1A2 inhibition	+	0.9404	94.04%
CYP2C8 inhibition	+	0.4874	48.74%
CYP inhibitory promiscuity	+	0.7612	76.12%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6645	66.45%
Eye corrosion	-	0.9844	98.44%
Eye irritation	-	0.8943	89.43%
Skin irritation	-	0.8354	83.54%
Skin corrosion	-	0.9715	97.15%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8118	81.18%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7068	70.68%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5603	56.03%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7236	72.36%
Acute Oral Toxicity (c)	III	0.3739	37.39%
Estrogen receptor binding	+	0.7899	78.99%
Androgen receptor binding	-	0.5451	54.51%
Thyroid receptor binding	+	0.6928	69.28%
Glucocorticoid receptor binding	+	0.7879	78.79%
Aromatase binding	+	0.7057	70.57%
PPAR gamma	+	0.7709	77.09%
Honey bee toxicity	-	0.8421	84.21%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	95.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.63%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.27%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.80%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.31%	97.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.95%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.36%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.76%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.99%	91.07%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.76%	96.95%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.74%	95.89%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.64%	92.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.54%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586926
• LOTUS: LTS0069218
• wikiData: Q77517554