2,3-Dimethyl-5-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione

Details

• Internal ID: 36946910-4a73-4f94-8f89-7731714bdd08
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Polyprenylbenzoquinones
• IUPAC Name: 2,3-dimethyl-5-(3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C48H72O2/c1-36(2)19-12-20-37(3)21-13-22-38(4)23-14-24-39(5)25-15-26-40(6)27-16-28-41(7)29-17-30-42(8)31-18-32-43(9)33-34-46-35-47(49)44(10)45(11)48(46)50/h19,21,23,25,27,29,31,33,35H,12-18,20,22,24,26,28,30,32,34H2,1-11H3
• InChI Key: XNCZYLCBNZVJPV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂O₂
• Molecular Weight: 681.10 g/mol
• Exact Mass: 680.55323154 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 16.40
• Atomic LogP (AlogP): 14.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 23

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	-	0.7902	79.02%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7497	74.97%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.8997	89.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9907	99.07%
P-glycoprotein inhibitior	+	0.8042	80.42%
P-glycoprotein substrate	-	0.9281	92.81%
CYP3A4 substrate	-	0.5088	50.88%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8627	86.27%
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	-	0.9564	95.64%
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	-	0.9033	90.33%
Skin irritation	+	0.5993	59.93%
Skin corrosion	-	0.9621	96.21%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8445	84.45%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5804	58.04%
skin sensitisation	+	0.8567	85.67%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5759	57.59%
Estrogen receptor binding	+	0.7763	77.63%
Androgen receptor binding	+	0.5950	59.50%
Thyroid receptor binding	-	0.6186	61.86%
Glucocorticoid receptor binding	+	0.7017	70.17%
Aromatase binding	-	0.6339	63.39%
PPAR gamma	+	0.6030	60.30%
Honey bee toxicity	-	0.8787	87.87%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	95.73%	92.08%
CHEMBL2581	P07339	Cathepsin D	94.79%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.26%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.21%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.34%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.61%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.29%	99.23%

Plants that contains it

• Aesculus hippocastanum

Cross-Links

• PubChem: 162952342
• LOTUS: LTS0200951
• wikiData: Q105331570