PlantaeDB Logo
Login Sign-up

Stagonosporyne F

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 029bc490-0edc-4dca-a16f-bca36a5392e8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Alpha,beta-unsaturated ketones > Ynones
IUPAC Name (1S,2R,4R)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H14O3/c1-8(2)5-6-11(14)7-9(12)3-4-10(11)13/h3-4,9-10,12-14H,1,7H2,2H3/t9-,10-,11-/m0/s1
InChI Key BBVHOEGUFDBSEV-DCAQKATOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C11H14O3
Molecular Weight 194.23 g/mol
Exact Mass 194.094294304 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 0.30
Atomic LogP (AlogP) -0.02
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

Top
(1S,2R,4R)-2-(3-methylbut-3-en-1-ynyl)cyclohex-5-ene-1,2,4-triol
RefChem:185319
CHEBI:227852

2D Structure

Top
2D Structure of Stagonosporyne F

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9294 92.94%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6483 64.83%
OATP2B1 inhibitior - 0.8597 85.97%
OATP1B1 inhibitior + 0.9517 95.17%
OATP1B3 inhibitior + 0.9669 96.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8588 85.88%
BSEP inhibitior - 0.9250 92.50%
P-glycoprotein inhibitior - 0.9755 97.55%
P-glycoprotein substrate - 0.8075 80.75%
CYP3A4 substrate - 0.5177 51.77%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.8083 80.83%
CYP3A4 inhibition - 0.8564 85.64%
CYP2C9 inhibition - 0.7809 78.09%
CYP2C19 inhibition - 0.7590 75.90%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.8716 87.16%
CYP2C8 inhibition - 0.9280 92.80%
CYP inhibitory promiscuity - 0.8589 85.89%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5726 57.26%
Eye corrosion - 0.9520 95.20%
Eye irritation - 0.7077 70.77%
Skin irritation - 0.5731 57.31%
Skin corrosion - 0.6821 68.21%
Ames mutagenesis - 0.5844 58.44%
Human Ether-a-go-go-Related Gene inhibition - 0.7475 74.75%
Micronuclear - 0.5568 55.68%
Hepatotoxicity - 0.5551 55.51%
skin sensitisation + 0.6346 63.46%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6377 63.77%
Acute Oral Toxicity (c) III 0.6225 62.25%
Estrogen receptor binding - 0.7590 75.90%
Androgen receptor binding - 0.6954 69.54%
Thyroid receptor binding + 0.5339 53.39%
Glucocorticoid receptor binding + 0.6943 69.43%
Aromatase binding - 0.6928 69.28%
PPAR gamma - 0.5332 53.32%
Honey bee toxicity - 0.7275 72.75%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7034 70.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 91.01% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.27% 91.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.22% 97.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.18% 94.45%
CHEMBL2581 P07339 Cathepsin D 81.49% 98.95%

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 146682447
LOTUS LTS0010463
wikiData Q104923087