Primin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	75d97a22-e481-4f5b-8787-879ece7405bd
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name	2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)	CCCCCC1=CC(=O)C=C(C1=O)OC
SMILES (Isomeric)	CCCCCC1=CC(=O)C=C(C1=O)OC
InChI	InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3
InChI Key	WLWIMKWZMGJRBS-UHFFFAOYSA-N
Popularity	54 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₂H₁₆O₃
Molecular Weight	208.25 g/mol
Exact Mass	208.109944368 g/mol
Topological Polar Surface Area (TPSA)	43.40 Å²
XlogP	2.60
Atomic LogP (AlogP)	2.18
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	5

Synonyms

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15121-94-5

2-Methoxy-6-n-pentyl-p-benzoquinone

2-methoxy-6-pentylcyclohexa-2,5-diene-1,4-dione

CHEBI:8413

2-methoxy-6-n-pentyl-1,4-benzoquinone

2-Methoxy-6-pentyl-1,4-benzoquinone

2,5-Cyclohexadiene-1,4-dione, 2-methoxy-6-pentyl-

UNII-580KA9SG8W

580KA9SG8W

p-Benzoquinone, 2-methoxy-6-pentyl-

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9245	92.45%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8233	82.33%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9027	90.27%
OATP1B3 inhibitior	+	0.9720	97.20%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.8556	85.56%
P-glycoprotein inhibitior	-	0.9444	94.44%
P-glycoprotein substrate	-	0.7682	76.82%
CYP3A4 substrate	-	0.5706	57.06%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8653	86.53%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.6695	66.95%
CYP2D6 inhibition	-	0.7906	79.06%
CYP1A2 inhibition	-	0.6460	64.60%
CYP2C8 inhibition	-	0.6577	65.77%
CYP inhibitory promiscuity	-	0.6382	63.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7686	76.86%
Carcinogenicity (trinary)	Non-required	0.5621	56.21%
Eye corrosion	-	0.9268	92.68%
Eye irritation	+	0.8051	80.51%
Skin irritation	-	0.5973	59.73%
Skin corrosion	-	0.9657	96.57%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4742	47.42%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5789	57.89%
skin sensitisation	-	0.5770	57.70%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7006	70.06%
Acute Oral Toxicity (c)	III	0.7247	72.47%
Estrogen receptor binding	-	0.6495	64.95%
Androgen receptor binding	+	0.5643	56.43%
Thyroid receptor binding	-	0.6919	69.19%
Glucocorticoid receptor binding	-	0.5305	53.05%
Aromatase binding	-	0.7274	72.74%
PPAR gamma	+	0.5466	54.66%
Honey bee toxicity	-	0.9513	95.13%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5750	57.50%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.49%	89.63%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	90.63%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.53%	92.08%
CHEMBL1907	P15144	Aminopeptidase N	89.26%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.64%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.62%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.25%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.12%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.89%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.63%	91.11%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.60%	91.81%
CHEMBL255	P29275	Adenosine A2b receptor	81.00%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.89%	97.25%
CHEMBL2885	P07451	Carbonic anhydrase III	80.11%	87.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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