2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 67ff626f-1034-413a-8407-ec713864cb8b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 2-[(2E,6E,9E,11R)-11-methoxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl]-6-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C28H40O3/c1-21(2)11-9-17-28(6,31-7)18-10-14-22(3)12-8-13-23(4)15-16-25-20-26(29)19-24(5)27(25)30/h10-12,15,18-20H,8-9,13-14,16-17H2,1-7H3/b18-10+,22-12+,23-15+/t28-/m1/s1
• InChI Key: XRHIGWQFMLXJDO-PUJKICBXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₃
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.29774513 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 7.17
• H-Bond Acceptor: 3
• 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	+	0.9957	99.57%
Caco-2	+	0.5277	52.77%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8903	89.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8579	85.79%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9937	99.37%
P-glycoprotein inhibitior	+	0.8584	85.84%
P-glycoprotein substrate	-	0.7387	73.87%
CYP3A4 substrate	+	0.6177	61.77%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8633	86.33%
CYP3A4 inhibition	-	0.7652	76.52%
CYP2C9 inhibition	-	0.8430	84.30%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.9078	90.78%
CYP2C8 inhibition	-	0.6695	66.95%
CYP inhibitory promiscuity	-	0.8572	85.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7814	78.14%
Carcinogenicity (trinary)	Non-required	0.5514	55.14%
Eye corrosion	-	0.9735	97.35%
Eye irritation	-	0.9294	92.94%
Skin irritation	-	0.6056	60.56%
Skin corrosion	-	0.9925	99.25%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8939	89.39%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5948	59.48%
skin sensitisation	+	0.6136	61.36%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5719	57.19%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5396	53.96%
Acute Oral Toxicity (c)	III	0.6894	68.94%
Estrogen receptor binding	+	0.6530	65.30%
Androgen receptor binding	-	0.5084	50.84%
Thyroid receptor binding	+	0.6181	61.81%
Glucocorticoid receptor binding	+	0.7029	70.29%
Aromatase binding	+	0.6768	67.68%
PPAR gamma	+	0.7062	70.62%
Honey bee toxicity	-	0.7154	71.54%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	94.84%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.30%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	91.88%	92.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.70%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	83.63%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.26%	96.90%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.47%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.90%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162968731
• LOTUS: LTS0018478
• wikiData: Q105340475