[(1R,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate

Details

• Internal ID: 5dc7080f-6b26-4b46-981a-51336d99c6f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(1R,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
• InChI: InChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16?/t23-,24+,26-/m0/s1
• InChI Key: FKFCRXIWISWTQT-PSVXUMQSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₇
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.24610348 g/mol
• Topological Polar Surface Area (TPSA): 92.00 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 5.23
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	-	0.6152	61.52%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7632	76.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7431	74.31%
OATP1B3 inhibitior	+	0.8273	82.73%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.9919	99.19%
P-glycoprotein inhibitior	+	0.8257	82.57%
P-glycoprotein substrate	-	0.5280	52.80%
CYP3A4 substrate	+	0.6936	69.36%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.6662	66.62%
CYP2C9 inhibition	-	0.8074	80.74%
CYP2C19 inhibition	-	0.7208	72.08%
CYP2D6 inhibition	-	0.8916	89.16%
CYP1A2 inhibition	-	0.6846	68.46%
CYP2C8 inhibition	+	0.6190	61.90%
CYP inhibitory promiscuity	-	0.8015	80.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.5531	55.31%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.9377	93.77%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.9607	96.07%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7550	75.50%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5737	57.37%
skin sensitisation	-	0.7637	76.37%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.5725	57.25%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6426	64.26%
Acute Oral Toxicity (c)	III	0.6180	61.80%
Estrogen receptor binding	+	0.7491	74.91%
Androgen receptor binding	+	0.5639	56.39%
Thyroid receptor binding	+	0.5185	51.85%
Glucocorticoid receptor binding	+	0.6871	68.71%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.6809	68.09%
Honey bee toxicity	-	0.7971	79.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.9877	98.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.23%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.11%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.49%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.01%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.49%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.47%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.46%	90.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.26%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.83%	97.28%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.92%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	80.78%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162876037
• LOTUS: LTS0046817
• wikiData: Q104996573