[(6E)-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyocta-2,6-dien-4-yl] acetate

Details

• Internal ID: 4e62fe61-1753-4d3e-8bd3-4d6ba756c6e6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(6E)-2,6-dimethyl-8-(2-oxochromen-7-yl)oxyocta-2,6-dien-4-yl] acetate
• InChI: InChI=1S/C21H24O5/c1-14(2)11-19(25-16(4)22)12-15(3)9-10-24-18-7-5-17-6-8-21(23)26-20(17)13-18/h5-9,11,13,19H,10,12H2,1-4H3/b15-9+
• InChI Key: HBHAENAAWHAOMI-OQLLNIDSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₅
• Molecular Weight: 356.40 g/mol
• Exact Mass: 356.16237386 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.70
• Atomic LogP (AlogP): 4.41
• H-Bond Acceptor: 5
• 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	+	0.9916	99.16%
Caco-2	+	0.7424	74.24%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7611	76.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8277	82.77%
OATP1B3 inhibitior	+	0.8790	87.90%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8262	82.62%
P-glycoprotein inhibitior	+	0.7584	75.84%
P-glycoprotein substrate	-	0.7879	78.79%
CYP3A4 substrate	+	0.5635	56.35%
CYP2C9 substrate	-	0.8129	81.29%
CYP2D6 substrate	-	0.8459	84.59%
CYP3A4 inhibition	+	0.5128	51.28%
CYP2C9 inhibition	+	0.6977	69.77%
CYP2C19 inhibition	+	0.8365	83.65%
CYP2D6 inhibition	-	0.7809	78.09%
CYP1A2 inhibition	+	0.8309	83.09%
CYP2C8 inhibition	+	0.4847	48.47%
CYP inhibitory promiscuity	+	0.6617	66.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6322	63.22%
Eye corrosion	-	0.9834	98.34%
Eye irritation	-	0.8962	89.62%
Skin irritation	-	0.8165	81.65%
Skin corrosion	-	0.9718	97.18%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8726	87.26%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5417	54.17%
skin sensitisation	-	0.7304	73.04%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.4494	44.94%
Acute Oral Toxicity (c)	III	0.6244	62.44%
Estrogen receptor binding	+	0.7659	76.59%
Androgen receptor binding	+	0.8186	81.86%
Thyroid receptor binding	-	0.5667	56.67%
Glucocorticoid receptor binding	+	0.7624	76.24%
Aromatase binding	+	0.6400	64.00%
PPAR gamma	+	0.6621	66.21%
Honey bee toxicity	-	0.8317	83.17%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
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	97.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.46%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.90%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.69%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.58%	96.09%
CHEMBL4208	P20618	Proteasome component C5	86.12%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.95%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.49%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.03%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.81%	97.21%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.69%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.26%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.04%	99.15%

Plants that contains it

• Zanthoxylum schinifolium

Cross-Links

• PubChem: 5319385
• LOTUS: LTS0198009
• wikiData: Q105108784