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Dopamine quinone

Table of Contents

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 bc135ee5-2e14-460c-8ee3-5a361372e1bb
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones
IUPAC Name 4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C8H9NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5H,3-4,9H2
InChI Key PQPXZWUZIOASKS-UHFFFAOYSA-N
Popularity 73 references in papers

Physical and Chemical Properties

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Molecular Formula C8H9NO2
Molecular Weight 151.16 g/mol
Exact Mass 151.063328530 g/mol
Topological Polar Surface Area (TPSA) 60.20 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.03
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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Dopaminoquinone
50673-96-6
4-(2-aminoethyl)cyclohexa-3,5-diene-1,2-dione
4-(2-Aminoethyl)-3,5-cyclohexadiene-1,2-dione
Dopamine O-quinone
4-(2-Aminoethyl)-1,2-benzoquinone
3,5-Cyclohexadiene-1,2-dione, 4-(2-aminoethyl)-
4-(2-Aminoethyl)-O-benzoquinone
DOQ
CF3WT5K23D
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Dopamine quinone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.7286 72.86%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.7429 74.29%
Subcellular localzation Lysosomes 0.4751 47.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9680 96.80%
OATP1B3 inhibitior + 0.9521 95.21%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.9386 93.86%
P-glycoprotein inhibitior - 0.9843 98.43%
P-glycoprotein substrate - 0.8861 88.61%
CYP3A4 substrate - 0.6998 69.98%
CYP2C9 substrate - 0.8052 80.52%
CYP2D6 substrate - 0.7708 77.08%
CYP3A4 inhibition - 0.8984 89.84%
CYP2C9 inhibition - 0.8556 85.56%
CYP2C19 inhibition - 0.8431 84.31%
CYP2D6 inhibition - 0.8656 86.56%
CYP1A2 inhibition - 0.6242 62.42%
CYP2C8 inhibition - 0.9788 97.88%
CYP inhibitory promiscuity - 0.8052 80.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6811 68.11%
Carcinogenicity (trinary) Non-required 0.6339 63.39%
Eye corrosion - 0.6063 60.63%
Eye irritation + 0.7763 77.63%
Skin irritation + 0.5750 57.50%
Skin corrosion - 0.6301 63.01%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6644 66.44%
Micronuclear - 0.7300 73.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.6093 60.93%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.5696 56.96%
Acute Oral Toxicity (c) III 0.4784 47.84%
Estrogen receptor binding - 0.8394 83.94%
Androgen receptor binding - 0.6275 62.75%
Thyroid receptor binding - 0.7478 74.78%
Glucocorticoid receptor binding - 0.7912 79.12%
Aromatase binding - 0.7446 74.46%
PPAR gamma - 0.8047 80.47%
Honey bee toxicity - 0.9348 93.48%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.9128 91.28%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.46% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.54% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.66% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.00% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162602
LOTUS LTS0152396
wikiData Q27144822