2-[3-(Furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid

Details

• Internal ID: a2f97efe-19d8-4a93-93bc-e527987fcfef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundeca-5,9-dienoic acid
• InChI: InChI=1S/C21H30O5/c1-16(2)7-4-11-19(21(24)25-3)12-6-10-18(20(22)23)9-5-8-17-13-14-26-15-17/h7,12-15,18H,4-6,8-11H2,1-3H3,(H,22,23)
• InChI Key: HXALOZYLMZYNEY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₅
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.20932405 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.93
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9691	96.91%
Caco-2	-	0.6196	61.96%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7834	78.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7609	76.09%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9576	95.76%
P-glycoprotein inhibitior	-	0.5634	56.34%
P-glycoprotein substrate	-	0.6580	65.80%
CYP3A4 substrate	+	0.5906	59.06%
CYP2C9 substrate	+	0.6250	62.50%
CYP2D6 substrate	-	0.9126	91.26%
CYP3A4 inhibition	-	0.7537	75.37%
CYP2C9 inhibition	-	0.5512	55.12%
CYP2C19 inhibition	-	0.6607	66.07%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	-	0.5581	55.81%
CYP2C8 inhibition	-	0.6919	69.19%
CYP inhibitory promiscuity	-	0.7193	71.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.6785	67.85%
Eye corrosion	-	0.9520	95.20%
Eye irritation	-	0.9190	91.90%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7405	74.05%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6947	69.47%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.4566	45.66%
Acute Oral Toxicity (c)	III	0.6335	63.35%
Estrogen receptor binding	+	0.7875	78.75%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5837	58.37%
Glucocorticoid receptor binding	+	0.5708	57.08%
Aromatase binding	-	0.5897	58.97%
PPAR gamma	+	0.7158	71.58%
Honey bee toxicity	-	0.8527	85.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9945	99.45%

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	98.00%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.83%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.25%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.20%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.16%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.82%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.41%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.52%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.45%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.84%	96.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.20%	92.08%
CHEMBL5028	O14672	ADAM10	80.59%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.55%	90.71%

Plants that contains it

• Psiadia ceylanica

Cross-Links

• PubChem: 162926835
• LOTUS: LTS0126794
• wikiData: Q105034892