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Nectriatone B

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 00af5d52-e14f-4c52-b5b5-a3129675eb2a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (4R,5S,6R)-4,5,6-trimethyl-5-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H18O2/c1-9-5-6-12(15)11(3)13(9,4)8-7-10(2)14/h5-9,11H,1-4H3/b8-7+/t9-,11+,13+/m1/s1
InChI Key BRIFLTZNTKNQAE-CAZBBBLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H18O2
Molecular Weight 206.28 g/mol
Exact Mass 206.130679813 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Nectriatone B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 + 0.7333 73.33%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8034 80.34%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9265 92.65%
OATP1B3 inhibitior + 0.9725 97.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7712 77.12%
P-glycoprotein inhibitior - 0.9541 95.41%
P-glycoprotein substrate - 0.9089 90.89%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8925 89.25%
CYP3A4 inhibition - 0.7313 73.13%
CYP2C9 inhibition - 0.9304 93.04%
CYP2C19 inhibition - 0.9106 91.06%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition - 0.9284 92.84%
CYP inhibitory promiscuity - 0.8907 89.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6404 64.04%
Carcinogenicity (trinary) Non-required 0.5854 58.54%
Eye corrosion + 0.7638 76.38%
Eye irritation + 0.6553 65.53%
Skin irritation + 0.7391 73.91%
Skin corrosion - 0.7572 75.72%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6327 63.27%
Micronuclear - 0.5200 52.00%
Hepatotoxicity + 0.6783 67.83%
skin sensitisation + 0.9326 93.26%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8110 81.10%
Nephrotoxicity + 0.5525 55.25%
Acute Oral Toxicity (c) III 0.5489 54.89%
Estrogen receptor binding - 0.7852 78.52%
Androgen receptor binding - 0.6224 62.24%
Thyroid receptor binding - 0.7964 79.64%
Glucocorticoid receptor binding - 0.8717 87.17%
Aromatase binding - 0.7591 75.91%
PPAR gamma - 0.8306 83.06%
Honey bee toxicity - 0.9398 93.98%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7867 78.67%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.23% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.34% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.07% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 82.13% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%

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 146682557
LOTUS LTS0272244
wikiData Q104944833