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CID 11218355

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 c7335bfd-10bc-4a66-9d17-0dc0e20e2707
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 2-hydroxy-5-methoxy-3-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12O5/c1-5(6(2)12)9-10(14)7(13)4-8(16-3)11(9)15/h4-5,14H,1-3H3
InChI Key DYVJOSMIBABKSI-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O5
Molecular Weight 224.21 g/mol
Exact Mass 224.06847348 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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3,5-Cyclohexadiene-1,2-dione,4-hydroxy-5-methoxy-3-(1-methyl-2-oxopropyl)-,(-)-(9ci)

2D Structure

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2D Structure of CID 11218355

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 - 0.5532 55.32%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.8276 82.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9418 94.18%
OATP1B3 inhibitior + 0.9633 96.33%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9110 91.10%
P-glycoprotein inhibitior - 0.9197 91.97%
P-glycoprotein substrate - 0.8845 88.45%
CYP3A4 substrate - 0.6153 61.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8754 87.54%
CYP3A4 inhibition - 0.8758 87.58%
CYP2C9 inhibition - 0.9653 96.53%
CYP2C19 inhibition - 0.8053 80.53%
CYP2D6 inhibition - 0.8858 88.58%
CYP1A2 inhibition - 0.9055 90.55%
CYP2C8 inhibition - 0.9326 93.26%
CYP inhibitory promiscuity - 0.8932 89.32%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7168 71.68%
Carcinogenicity (trinary) Non-required 0.6382 63.82%
Eye corrosion - 0.8837 88.37%
Eye irritation - 0.5364 53.64%
Skin irritation - 0.5890 58.90%
Skin corrosion - 0.9744 97.44%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8164 81.64%
Micronuclear + 0.5900 59.00%
Hepatotoxicity + 0.7033 70.33%
skin sensitisation - 0.6570 65.70%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity - 0.7875 78.75%
Nephrotoxicity + 0.7234 72.34%
Acute Oral Toxicity (c) III 0.3441 34.41%
Estrogen receptor binding - 0.6281 62.81%
Androgen receptor binding - 0.5366 53.66%
Thyroid receptor binding - 0.6831 68.31%
Glucocorticoid receptor binding - 0.6056 60.56%
Aromatase binding - 0.8076 80.76%
PPAR gamma - 0.7061 70.61%
Honey bee toxicity - 0.8605 86.05%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.8000 80.00%
Fish aquatic toxicity + 0.8231 82.31%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.45% 94.45%
CHEMBL2581 P07339 Cathepsin D 90.10% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.36% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.06% 95.56%
CHEMBL2535 P11166 Glucose transporter 83.78% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.16% 85.14%

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 11218355
LOTUS LTS0003484
wikiData Q103818810