Nonaprenylhydroquinone

Details

• Internal ID: c2ba57e9-3fa7-4dad-8b4e-0ddec4a37eed
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 4-(3-methylbut-2-enoxy)-2,3,3,4,5,5,6,6-octakis(3-methylbut-2-enyl)cyclohexen-1-ol
• InChI: InChI=1S/C51H82O2/c1-37(2)19-20-46-47(52)49(31-23-40(7)8,32-24-41(9)10)50(33-25-42(11)12,34-26-43(13)14)51(35-27-44(15)16,53-36-28-45(17)18)48(46,29-21-38(3)4)30-22-39(5)6/h19,21-28,52H,20,29-36H2,1-18H3
• InChI Key: IHXIMXXOXHVYMH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂
• Molecular Weight: 727.20 g/mol
• Exact Mass: 726.63148185 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 16.90
• Atomic LogP (AlogP): 16.34
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	-	0.5916	59.16%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8793	87.93%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9504	95.04%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9710	97.10%
P-glycoprotein inhibitior	+	0.6588	65.88%
P-glycoprotein substrate	-	0.6901	69.01%
CYP3A4 substrate	+	0.5308	53.08%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8104	81.04%
CYP3A4 inhibition	-	0.8617	86.17%
CYP2C9 inhibition	-	0.8047	80.47%
CYP2C19 inhibition	-	0.5898	58.98%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.8067	80.67%
CYP2C8 inhibition	-	0.7498	74.98%
CYP inhibitory promiscuity	-	0.6519	65.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.6291	62.91%
Eye corrosion	-	0.9403	94.03%
Eye irritation	-	0.5454	54.54%
Skin irritation	-	0.6985	69.85%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7539	75.39%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	+	0.6231	62.31%
skin sensitisation	+	0.6850	68.50%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.9095	90.95%
Acute Oral Toxicity (c)	III	0.7772	77.72%
Estrogen receptor binding	+	0.7787	77.87%
Androgen receptor binding	+	0.6711	67.11%
Thyroid receptor binding	+	0.6790	67.90%
Glucocorticoid receptor binding	+	0.5979	59.79%
Aromatase binding	+	0.6665	66.65%
PPAR gamma	+	0.7805	78.05%
Honey bee toxicity	-	0.8519	85.19%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5268	52.68%
Fish aquatic toxicity	+	0.9584	95.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.04%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.10%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.76%	96.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.30%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	84.84%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.42%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129847871
• LOTUS: LTS0147487
• wikiData: Q105113302