[2-[2-(2,5-Diacetyloxyphenyl)ethylidene]-6-methyl-7-oxohept-5-enyl] acetate

Details

• Internal ID: 69739a27-ba88-4be7-a86f-fe9235096464
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: [2-[2-(2,5-diacetyloxyphenyl)ethylidene]-6-methyl-7-oxohept-5-enyl] acetate
• InChI: InChI=1S/C22H26O7/c1-15(13-23)6-5-7-19(14-27-16(2)24)8-9-20-12-21(28-17(3)25)10-11-22(20)29-18(4)26/h6,8,10-13H,5,7,9,14H2,1-4H3
• InChI Key: PTFRLNDWAMMBFM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₇
• Molecular Weight: 402.40 g/mol
• Exact Mass: 402.16785316 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.49
• H-Bond Acceptor: 7
• 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	+	0.9958	99.58%
Caco-2	+	0.5671	56.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9401	94.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9029	90.29%
OATP1B3 inhibitior	+	0.9333	93.33%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9489	94.89%
P-glycoprotein inhibitior	+	0.8873	88.73%
P-glycoprotein substrate	-	0.6997	69.97%
CYP3A4 substrate	+	0.5429	54.29%
CYP2C9 substrate	+	0.6091	60.91%
CYP2D6 substrate	-	0.8888	88.88%
CYP3A4 inhibition	-	0.6000	60.00%
CYP2C9 inhibition	+	0.5348	53.48%
CYP2C19 inhibition	+	0.8413	84.13%
CYP2D6 inhibition	-	0.7300	73.00%
CYP1A2 inhibition	+	0.8632	86.32%
CYP2C8 inhibition	+	0.4845	48.45%
CYP inhibitory promiscuity	+	0.5800	58.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7650	76.50%
Carcinogenicity (trinary)	Non-required	0.6752	67.52%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.8578	85.78%
Skin irritation	-	0.7980	79.80%
Skin corrosion	-	0.9898	98.98%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7237	72.37%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.6073	60.73%
skin sensitisation	-	0.6829	68.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5288	52.88%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5676	56.76%
Acute Oral Toxicity (c)	III	0.5788	57.88%
Estrogen receptor binding	+	0.8222	82.22%
Androgen receptor binding	-	0.6115	61.15%
Thyroid receptor binding	+	0.5664	56.64%
Glucocorticoid receptor binding	+	0.8305	83.05%
Aromatase binding	-	0.5817	58.17%
PPAR gamma	-	0.5801	58.01%
Honey bee toxicity	-	0.7852	78.52%
Biodegradation	-	0.7250	72.50%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	93.61%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.51%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.64%	96.09%
CHEMBL4208	P20618	Proteasome component C5	91.84%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.95%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.99%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.80%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.96%	90.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.28%	94.45%
CHEMBL2535	P11166	Glucose transporter	84.30%	98.75%

Plants that contains it

• Cordia elaeagnoides

Cross-Links

• PubChem: 162940818
• LOTUS: LTS0228430
• wikiData: Q105214617