methyl (2E,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate

Details

• Internal ID: 362fa4d3-da49-437b-ba25-571814804d7e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: methyl (2E,6E)-2-[(Z)-5-acetyloxy-4-methylpent-3-enyl]-9-(furan-3-yl)-6-methylnona-2,6-dienoate
• InChI: InChI=1S/C23H32O5/c1-18(8-5-11-21-14-15-27-17-21)9-6-12-22(23(25)26-4)13-7-10-19(2)16-28-20(3)24/h8,10,12,14-15,17H,5-7,9,11,13,16H2,1-4H3/b18-8+,19-10-,22-12+
• InChI Key: PNCVSYIHSUKALM-SVRZESPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₅
• Molecular Weight: 388.50 g/mol
• Exact Mass: 388.22497412 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.33
• H-Bond Acceptor: 5
• 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	+	0.9871	98.71%
Caco-2	+	0.5965	59.65%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6949	69.49%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7860	78.60%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9387	93.87%
P-glycoprotein inhibitior	+	0.8713	87.13%
P-glycoprotein substrate	-	0.7108	71.08%
CYP3A4 substrate	+	0.5817	58.17%
CYP2C9 substrate	+	0.5792	57.92%
CYP2D6 substrate	-	0.8953	89.53%
CYP3A4 inhibition	-	0.6908	69.08%
CYP2C9 inhibition	-	0.6466	64.66%
CYP2C19 inhibition	-	0.6816	68.16%
CYP2D6 inhibition	-	0.8711	87.11%
CYP1A2 inhibition	+	0.5743	57.43%
CYP2C8 inhibition	+	0.5187	51.87%
CYP inhibitory promiscuity	-	0.6038	60.38%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7728	77.28%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9408	94.08%
Eye irritation	-	0.9241	92.41%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9790	97.90%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8527	85.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5447	54.47%
skin sensitisation	-	0.8095	80.95%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5754	57.54%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.5885	58.85%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	+	0.6201	62.01%
Androgen receptor binding	-	0.5782	57.82%
Thyroid receptor binding	+	0.5484	54.84%
Glucocorticoid receptor binding	+	0.6535	65.35%
Aromatase binding	+	0.5612	56.12%
PPAR gamma	+	0.5532	55.32%
Honey bee toxicity	-	0.8323	83.23%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9963	99.63%

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	96.98%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.92%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.65%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.34%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.81%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.76%	86.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.84%	92.08%
CHEMBL2039	P27338	Monoamine oxidase B	85.53%	92.51%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.46%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.76%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.50%	96.00%
CHEMBL255	P29275	Adenosine A2b receptor	82.64%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14487028
• LOTUS: LTS0219952
• wikiData: Q105211875