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Nakienone A

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 27dab0fe-7314-46a7-b5b1-c1d35d7477a4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
IUPAC Name 3-(hydroxymethyl)-2-[(2E)-1-hydroxypenta-2,4-dien-2-yl]cyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O3/c1-2-3-8(6-12)11-9(7-13)4-5-10(11)14/h2-3,12-13H,1,4-7H2/b8-3-
InChI Key FLIOPQJLDGGJFK-BAQGIRSFSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C11H14O3
Molecular Weight 194.23 g/mol
Exact Mass 194.094294304 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 0.00
Atomic LogP (AlogP) 0.74
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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161407-85-8
DTXSID301046046

2D Structure

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2D Structure of Nakienone A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9704 97.04%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.8727 87.27%
OATP2B1 inhibitior - 0.8566 85.66%
OATP1B1 inhibitior + 0.9423 94.23%
OATP1B3 inhibitior + 0.9525 95.25%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5820 58.20%
BSEP inhibitior - 0.9218 92.18%
P-glycoprotein inhibitior - 0.9836 98.36%
P-glycoprotein substrate - 0.9367 93.67%
CYP3A4 substrate - 0.5815 58.15%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8418 84.18%
CYP3A4 inhibition - 0.9246 92.46%
CYP2C9 inhibition - 0.8602 86.02%
CYP2C19 inhibition - 0.7827 78.27%
CYP2D6 inhibition - 0.8875 88.75%
CYP1A2 inhibition - 0.8448 84.48%
CYP2C8 inhibition - 0.9431 94.31%
CYP inhibitory promiscuity - 0.9000 90.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8950 89.50%
Carcinogenicity (trinary) Non-required 0.6781 67.81%
Eye corrosion - 0.8961 89.61%
Eye irritation + 0.9884 98.84%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9478 94.78%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7457 74.57%
Micronuclear - 0.9141 91.41%
Hepatotoxicity + 0.5500 55.00%
skin sensitisation - 0.6597 65.97%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity + 0.6000 60.00%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity + 0.5477 54.77%
Acute Oral Toxicity (c) III 0.7437 74.37%
Estrogen receptor binding - 0.8851 88.51%
Androgen receptor binding - 0.8104 81.04%
Thyroid receptor binding - 0.7404 74.04%
Glucocorticoid receptor binding - 0.6267 62.67%
Aromatase binding - 0.8514 85.14%
PPAR gamma + 0.5412 54.12%
Honey bee toxicity - 0.8860 88.60%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity + 0.8039 80.39%

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 94.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 88.54% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.27% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 80.14% 95.93%

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 10012855
LOTUS LTS0083586
wikiData Q77369218