2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: e7c55dba-9b11-42ce-97fd-0510ab0e4a16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Polyprenylbenzoquinones
• IUPAC Name: 2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C41H60O2/c1-32(2)15-9-16-33(3)17-10-18-34(4)19-11-20-35(5)21-12-22-36(6)23-13-24-37(7)25-14-26-38(8)27-28-39-31-40(42)29-30-41(39)43/h15,17,19,21,23,25,27,29-31H,9-14,16,18,20,22,24,26,28H2,1-8H3/b33-17+,34-19+,35-21+,36-23+,37-25+,38-27+
• InChI Key: FLUHYUVEOJUODC-PYHSYOTJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₀O₂
• Molecular Weight: 584.90 g/mol
• Exact Mass: 584.45933115 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 13.10
• Atomic LogP (AlogP): 12.34
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	-	0.7480	74.80%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9280	92.80%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9691	96.91%
P-glycoprotein inhibitior	+	0.8123	81.23%
P-glycoprotein substrate	-	0.9099	90.99%
CYP3A4 substrate	-	0.5332	53.32%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8646	86.46%
CYP3A4 inhibition	-	0.9101	91.01%
CYP2C9 inhibition	-	0.6945	69.45%
CYP2C19 inhibition	-	0.6987	69.87%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	-	0.5676	56.76%
CYP2C8 inhibition	-	0.9559	95.59%
CYP inhibitory promiscuity	-	0.7179	71.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.8994	89.94%
Eye irritation	-	0.9066	90.66%
Skin irritation	+	0.5993	59.93%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8498	84.98%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5074	50.74%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.4662	46.62%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.7206	72.06%
Androgen receptor binding	-	0.5140	51.40%
Thyroid receptor binding	-	0.5455	54.55%
Glucocorticoid receptor binding	+	0.6620	66.20%
Aromatase binding	-	0.5728	57.28%
PPAR gamma	+	0.6316	63.16%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.12%	92.08%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.14%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.98%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.52%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10393501
• LOTUS: LTS0023788
• wikiData: Q104997510