dimethyl (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioate

Details

• Internal ID: 7c5184cc-7189-4ee2-8564-95653158a096
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: dimethyl (E,6E)-6-[3-(furan-3-yl)propylidene]-2-(4-methylpent-3-enyl)hept-2-enedioate
• InChI: InChI=1S/C22H30O5/c1-17(2)8-5-10-19(21(23)25-3)12-7-13-20(22(24)26-4)11-6-9-18-14-15-27-16-18/h8,11-12,14-16H,5-7,9-10,13H2,1-4H3/b19-12+,20-11+
• InChI Key: RHYBSUZKHZEFTF-PFTXGBMHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₅
• Molecular Weight: 374.50 g/mol
• Exact Mass: 374.20932405 g/mol
• Topological Polar Surface Area (TPSA): 65.70 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.94
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9845	98.45%
Caco-2	+	0.6162	61.62%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7283	72.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7746	77.46%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9757	97.57%
P-glycoprotein inhibitior	+	0.8687	86.87%
P-glycoprotein substrate	-	0.8425	84.25%
CYP3A4 substrate	+	0.5225	52.25%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.8286	82.86%
CYP2C9 inhibition	-	0.6273	62.73%
CYP2C19 inhibition	-	0.6200	62.00%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.5585	55.85%
CYP2C8 inhibition	-	0.7305	73.05%
CYP inhibitory promiscuity	-	0.5953	59.53%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7028	70.28%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.9205	92.05%
Eye irritation	-	0.8951	89.51%
Skin irritation	-	0.7148	71.48%
Skin corrosion	-	0.9811	98.11%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7944	79.44%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7155	71.55%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.5852	58.52%
Acute Oral Toxicity (c)	III	0.7553	75.53%
Estrogen receptor binding	+	0.6061	60.61%
Androgen receptor binding	-	0.6368	63.68%
Thyroid receptor binding	+	0.5571	55.71%
Glucocorticoid receptor binding	+	0.6304	63.04%
Aromatase binding	-	0.6342	63.42%
PPAR gamma	+	0.6473	64.73%
Honey bee toxicity	-	0.8616	86.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9951	99.51%

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	97.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.45%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.23%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.11%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL255	P29275	Adenosine A2b receptor	85.52%	98.59%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.41%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.43%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	80.70%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.29%	96.00%

Plants that contains it

• Baccharis thymifolia

Cross-Links

• PubChem: 15840543
• LOTUS: LTS0224855
• wikiData: Q105236696