3-[(3E,7E,11E,15E)-19-(furan-3-yl)-4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraenyl]furan

Details

• Internal ID: 3c2d788a-1b70-4d2b-b684-2080281ac703
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 3-[(3E,7E,11E,15E)-19-(furan-3-yl)-4,8,12,16-tetramethylnonadeca-3,7,11,15-tetraenyl]furan
• InChI: InChI=1S/C31H44O2/c1-26(12-6-14-28(3)16-8-18-30-20-22-32-24-30)10-5-11-27(2)13-7-15-29(4)17-9-19-31-21-23-33-25-31/h10,13-14,17,20-25H,5-9,11-12,15-16,18-19H2,1-4H3/b26-10+,27-13+,28-14+,29-17+
• InChI Key: FBZONLJDGPCZCJ-DZZJTZSOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄O₂
• Molecular Weight: 448.70 g/mol
• Exact Mass: 448.334130642 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.20
• Atomic LogP (AlogP): 9.95
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

• (3E,7E,11E,15E)-1,19-Bis(3-furyl)-4,8,12,16-tetramethyl-3,7,11,15-nonadecatetrene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9929	99.29%
Caco-2	-	0.5502	55.02%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.3108	31.08%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7498	74.98%
OATP1B3 inhibitior	+	0.9342	93.42%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9675	96.75%
P-glycoprotein inhibitior	+	0.8744	87.44%
P-glycoprotein substrate	-	0.8297	82.97%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6885	68.85%
CYP3A4 inhibition	-	0.8690	86.90%
CYP2C9 inhibition	-	0.7565	75.65%
CYP2C19 inhibition	-	0.6484	64.84%
CYP2D6 inhibition	-	0.8670	86.70%
CYP1A2 inhibition	+	0.5417	54.17%
CYP2C8 inhibition	-	0.6307	63.07%
CYP inhibitory promiscuity	+	0.5400	54.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.4103	41.03%
Eye corrosion	-	0.8752	87.52%
Eye irritation	-	0.8545	85.45%
Skin irritation	+	0.5216	52.16%
Skin corrosion	-	0.9381	93.81%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8734	87.34%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.5652	56.52%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6005	60.05%
Acute Oral Toxicity (c)	III	0.8520	85.20%
Estrogen receptor binding	-	0.5232	52.32%
Androgen receptor binding	-	0.5976	59.76%
Thyroid receptor binding	-	0.5051	50.51%
Glucocorticoid receptor binding	-	0.4909	49.09%
Aromatase binding	-	0.5396	53.96%
PPAR gamma	+	0.6604	66.04%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6632	66.32%
Fish aquatic toxicity	+	0.9891	98.91%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	96.18%	92.51%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.88%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21773761
• LOTUS: LTS0038770
• wikiData: Q104993025