PlantaeDB Logo
Login Sign-up

Fuscuyne

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 249e1cdd-6eca-4894-9e85-2b616f65343e
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name 2-deca-4,6,8-triynoxy-6-methyloxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H20O5/c1-3-4-5-6-7-8-9-10-11-20-16-15(19)14(18)13(17)12(2)21-16/h12-19H,9-11H2,1-2H3
InChI Key BXGITTUFZVFDAJ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C16H20O5
Molecular Weight 292.33 g/mol
Exact Mass 292.13107373 g/mol
Topological Polar Surface Area (TPSA) 79.20 Ų
XlogP 0.70
Atomic LogP (AlogP) -0.36
H-Bond Acceptor 5
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Fuscuyne

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9343 93.43%
Caco-2 - 0.8208 82.08%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8374 83.74%
OATP2B1 inhibitior - 0.8571 85.71%
OATP1B1 inhibitior + 0.9077 90.77%
OATP1B3 inhibitior + 0.9466 94.66%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9503 95.03%
P-glycoprotein inhibitior - 0.8517 85.17%
P-glycoprotein substrate - 0.8513 85.13%
CYP3A4 substrate + 0.5605 56.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8281 82.81%
CYP3A4 inhibition - 0.7743 77.43%
CYP2C9 inhibition - 0.8897 88.97%
CYP2C19 inhibition - 0.9013 90.13%
CYP2D6 inhibition - 0.9281 92.81%
CYP1A2 inhibition - 0.9100 91.00%
CYP2C8 inhibition - 0.7245 72.45%
CYP inhibitory promiscuity - 0.8673 86.73%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7164 71.64%
Eye corrosion - 0.9672 96.72%
Eye irritation - 0.9697 96.97%
Skin irritation - 0.8118 81.18%
Skin corrosion - 0.9332 93.32%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4251 42.51%
Micronuclear - 0.7200 72.00%
Hepatotoxicity - 0.6572 65.72%
skin sensitisation - 0.8863 88.63%
Respiratory toxicity - 0.6444 64.44%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.5921 59.21%
Acute Oral Toxicity (c) III 0.6556 65.56%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding - 0.7289 72.89%
Thyroid receptor binding + 0.7243 72.43%
Glucocorticoid receptor binding - 0.5158 51.58%
Aromatase binding - 0.5465 54.65%
PPAR gamma - 0.6108 61.08%
Honey bee toxicity - 0.8490 84.90%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.8493 84.93%

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 96.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 86.60% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.32% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.12% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 84.72% 97.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.27% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 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 146682861
LOTUS LTS0236708
wikiData Q104947990