2-[3-(Furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundec-9-enoic acid

Details

• Internal ID: fb192581-6b8c-44c1-956e-39fafbc09910
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[3-(furan-3-yl)propyl]-6-methoxycarbonyl-10-methylundec-9-enoic acid
• InChI: InChI=1S/C21H32O5/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/h7,13-15,18-19H,4-6,8-12H2,1-3H3,(H,22,23)
• InChI Key: LKVBHTFLLORZRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₅
• Molecular Weight: 364.50 g/mol
• Exact Mass: 364.22497412 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 13

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	-	0.6478	64.78%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7834	78.34%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.7834	78.34%
OATP1B3 inhibitior	+	0.8862	88.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9564	95.64%
P-glycoprotein inhibitior	-	0.5235	52.35%
P-glycoprotein substrate	-	0.7224	72.24%
CYP3A4 substrate	+	0.5697	56.97%
CYP2C9 substrate	-	0.5814	58.14%
CYP2D6 substrate	-	0.8723	87.23%
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	-	0.7195	71.95%
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	-	0.9376	93.76%
Skin irritation	-	0.7570	75.70%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7225	72.25%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5586	55.86%
skin sensitisation	-	0.6947	69.47%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.5879	58.79%
Acute Oral Toxicity (c)	III	0.6335	63.35%
Estrogen receptor binding	+	0.7777	77.77%
Androgen receptor binding	+	0.5524	55.24%
Thyroid receptor binding	-	0.5153	51.53%
Glucocorticoid receptor binding	-	0.4737	47.37%
Aromatase binding	-	0.5981	59.81%
PPAR gamma	+	0.6198	61.98%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	96.84%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.15%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.42%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	90.59%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.25%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.81%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.49%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.93%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.91%	95.50%
CHEMBL5028	O14672	ADAM10	80.93%	97.50%

Plants that contains it

• Psiadia ceylanica

Cross-Links

• PubChem: 13874112
• LOTUS: LTS0098533
• wikiData: Q105153299