PlantaeDB Logo
Login Sign-up

Germicidin K

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

Top
Internal ID 2f8a7024-fb28-4e35-81d2-9065a66ae646
Taxonomy Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
IUPAC Name 6-butan-2-yl-3-ethyl-3-hydroxypyran-2,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H16O4/c1-4-7(3)8-6-9(12)11(14,5-2)10(13)15-8/h6-7,14H,4-5H2,1-3H3
InChI Key BFMBMAYEIRORGQ-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H16O4
Molecular Weight 212.24 g/mol
Exact Mass 212.10485899 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.18
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
CHEBI:213125
6-butan-2-yl-3-ethyl-3-hydroxypyran-2,4-dione
4-hydroxy-6-(2-hydroxy-2-methylpropyl)-3-methylpyran-2-one

2D Structure

Top
2D Structure of Germicidin K

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9452 94.52%
Caco-2 + 0.6895 68.95%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6796 67.96%
OATP2B1 inhibitior - 0.8471 84.71%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.9594 95.94%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9342 93.42%
P-glycoprotein inhibitior - 0.9660 96.60%
P-glycoprotein substrate - 0.9324 93.24%
CYP3A4 substrate - 0.6426 64.26%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8999 89.99%
CYP3A4 inhibition - 0.8070 80.70%
CYP2C9 inhibition - 0.9600 96.00%
CYP2C19 inhibition - 0.9096 90.96%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9638 96.38%
CYP2C8 inhibition - 0.9604 96.04%
CYP inhibitory promiscuity - 0.9757 97.57%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8815 88.15%
Carcinogenicity (trinary) Non-required 0.5757 57.57%
Eye corrosion - 0.9650 96.50%
Eye irritation - 0.6380 63.80%
Skin irritation - 0.5259 52.59%
Skin corrosion - 0.8639 86.39%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7996 79.96%
Micronuclear - 0.5541 55.41%
Hepatotoxicity + 0.7063 70.63%
skin sensitisation - 0.6127 61.27%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity - 0.5667 56.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity + 0.6934 69.34%
Acute Oral Toxicity (c) III 0.5974 59.74%
Estrogen receptor binding - 0.5343 53.43%
Androgen receptor binding - 0.5088 50.88%
Thyroid receptor binding - 0.6483 64.83%
Glucocorticoid receptor binding - 0.7315 73.15%
Aromatase binding - 0.8449 84.49%
PPAR gamma - 0.8123 81.23%
Honey bee toxicity - 0.9528 95.28%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.7317 73.17%

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 94.24% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.81% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.20% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.95% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.95% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.96% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.10% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 80.89% 94.73%

Plants that contains it

Top
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

Top
PubChem 139590557
LOTUS LTS0244811
wikiData Q103816712