[(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate

Details

• Internal ID: 30228921-0fba-462a-888b-4f035cfd9e5c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [(E)-4-[(2R)-4-[(E)-5-acetyloxy-4-methylpent-3-enyl]-5-oxo-2H-furan-2-yl]-3-methylbut-2-enyl] acetate
• InChI: InChI=1S/C19H26O6/c1-13(8-9-23-15(3)20)10-18-11-17(19(22)25-18)7-5-6-14(2)12-24-16(4)21/h6,8,11,18H,5,7,9-10,12H2,1-4H3/b13-8+,14-6+/t18-/m1/s1
• InChI Key: YSAVITUVNGFNPS-WWRXGQRBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₆
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.17293854 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.7002	70.02%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7944	79.44%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.8565	85.65%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.7681	76.81%
P-glycoprotein inhibitior	+	0.5804	58.04%
P-glycoprotein substrate	-	0.7913	79.13%
CYP3A4 substrate	+	0.5663	56.63%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.9098	90.98%
CYP3A4 inhibition	-	0.7603	76.03%
CYP2C9 inhibition	-	0.8796	87.96%
CYP2C19 inhibition	-	0.7675	76.75%
CYP2D6 inhibition	-	0.8667	86.67%
CYP1A2 inhibition	-	0.6612	66.12%
CYP2C8 inhibition	-	0.7084	70.84%
CYP inhibitory promiscuity	-	0.8175	81.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9128	91.28%
Carcinogenicity (trinary)	Non-required	0.6509	65.09%
Eye corrosion	-	0.9643	96.43%
Eye irritation	-	0.7232	72.32%
Skin irritation	-	0.5842	58.42%
Skin corrosion	-	0.9679	96.79%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5112	51.12%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5609	56.09%
skin sensitisation	-	0.8697	86.97%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5957	59.57%
Acute Oral Toxicity (c)	III	0.6546	65.46%
Estrogen receptor binding	-	0.8265	82.65%
Androgen receptor binding	-	0.6296	62.96%
Thyroid receptor binding	-	0.5501	55.01%
Glucocorticoid receptor binding	+	0.5885	58.85%
Aromatase binding	-	0.5525	55.25%
PPAR gamma	-	0.6493	64.93%
Honey bee toxicity	-	0.8390	83.90%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	94.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.41%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.31%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.79%	94.45%

Plants that contains it

• Arctotis arctotoides

Cross-Links

• PubChem: 163092781
• LOTUS: LTS0246265
• wikiData: Q105359493