7-(5-Hydroxy-3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one

Details

• Internal ID: eb7026bf-c02c-454b-9ce4-bdf3974f8b53
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 7-(5-hydroxy-3,7-dimethylocta-2,6-dienoxy)-8-methoxychromen-2-one
• InChI: InChI=1S/C20H24O5/c1-13(2)11-16(21)12-14(3)9-10-24-17-7-5-15-6-8-18(22)25-19(15)20(17)23-4/h5-9,11,16,21H,10,12H2,1-4H3
• InChI Key: GFBKICMDIVRKJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₅
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.16237386 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.84
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.8107	81.07%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7298	72.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9102	91.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8724	87.24%
P-glycoprotein inhibitior	+	0.6590	65.90%
P-glycoprotein substrate	-	0.7545	75.45%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	-	0.8217	82.17%
CYP2D6 substrate	-	0.7862	78.62%
CYP3A4 inhibition	-	0.6047	60.47%
CYP2C9 inhibition	-	0.6888	68.88%
CYP2C19 inhibition	+	0.7259	72.59%
CYP2D6 inhibition	-	0.7418	74.18%
CYP1A2 inhibition	+	0.7954	79.54%
CYP2C8 inhibition	-	0.5670	56.70%
CYP inhibitory promiscuity	-	0.6872	68.72%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7183	71.83%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8920	89.20%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.8000	80.00%
skin sensitisation	-	0.7479	74.79%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6366	63.66%
Acute Oral Toxicity (c)	III	0.5546	55.46%
Estrogen receptor binding	+	0.8818	88.18%
Androgen receptor binding	+	0.7526	75.26%
Thyroid receptor binding	+	0.5227	52.27%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	+	0.6019	60.19%
PPAR gamma	+	0.7328	73.28%
Honey bee toxicity	-	0.8647	86.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9928	99.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	94.36%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.52%	97.21%
CHEMBL2581	P07339	Cathepsin D	91.65%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.94%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.05%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.03%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.37%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	85.70%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.52%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.08%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.71%	85.14%
CHEMBL4208	P20618	Proteasome component C5	81.72%	90.00%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 85094660
• LOTUS: LTS0059131
• wikiData: Q105007471