6-Methoxy-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one

Details

• Internal ID: 024e87e1-0e03-4001-bc64-4ac7c09a5efd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 6-methoxy-7-(3,7,11-trimethyldodeca-2,6,10-trienoxy)chromen-2-one
• InChI: InChI=1S/C25H32O4/c1-18(2)8-6-9-19(3)10-7-11-20(4)14-15-28-24-17-22-21(16-23(24)27-5)12-13-25(26)29-22/h8,10,12-14,16-17H,6-7,9,11,15H2,1-5H3
• InChI Key: WSXGDXUBCDOPHO-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂O₄
• Molecular Weight: 396.50 g/mol
• Exact Mass: 396.23005950 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.60
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.6861	68.61%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8126	81.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9177	91.77%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9527	95.27%
P-glycoprotein inhibitior	+	0.9113	91.13%
P-glycoprotein substrate	-	0.7257	72.57%
CYP3A4 substrate	+	0.5166	51.66%
CYP2C9 substrate	-	0.6607	66.07%
CYP2D6 substrate	-	0.8073	80.73%
CYP3A4 inhibition	-	0.5566	55.66%
CYP2C9 inhibition	-	0.5100	51.00%
CYP2C19 inhibition	+	0.9077	90.77%
CYP2D6 inhibition	-	0.6903	69.03%
CYP1A2 inhibition	+	0.9315	93.15%
CYP2C8 inhibition	-	0.6003	60.03%
CYP inhibitory promiscuity	+	0.7015	70.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7335	73.35%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.9213	92.13%
Skin irritation	-	0.8274	82.74%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9392	93.92%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8103	81.03%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6576	65.76%
Acute Oral Toxicity (c)	III	0.5024	50.24%
Estrogen receptor binding	+	0.7187	71.87%
Androgen receptor binding	+	0.6648	66.48%
Thyroid receptor binding	+	0.6304	63.04%
Glucocorticoid receptor binding	+	0.6733	67.33%
Aromatase binding	+	0.5743	57.43%
PPAR gamma	+	0.7360	73.60%
Honey bee toxicity	-	0.8848	88.48%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.44%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.52%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.01%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.17%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.11%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.38%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.86%	96.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.72%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.55%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.12%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.40%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.67%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.28%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.92%	96.95%

Plants that contains it

• Artemisia persica

Cross-Links

• PubChem: 162871020
• LOTUS: LTS0272644
• wikiData: Q105312193