PlantaeDB Logo
Login Sign-up

Xenofuranone 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

Top
Internal ID 524fae96-8c80-4650-8f28-bb48a2fa5722
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 2-benzyl-4-hydroxy-3-phenyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H14O3/c18-16-15(13-9-5-2-6-10-13)14(20-17(16)19)11-12-7-3-1-4-8-12/h1-10,14,18H,11H2
InChI Key IMZWZMLNMIUNAX-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C17H14O3
Molecular Weight 266.29 g/mol
Exact Mass 266.094294304 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.12
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

Top
SCHEMBL16431606

2D Structure

Top
2D Structure of Xenofuranone B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9871 98.71%
Caco-2 + 0.7494 74.94%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6920 69.20%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9279 92.79%
OATP1B3 inhibitior + 0.9236 92.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5800 58.00%
P-glycoprotein inhibitior - 0.8742 87.42%
P-glycoprotein substrate - 0.9499 94.99%
CYP3A4 substrate - 0.6292 62.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.5914 59.14%
CYP2C19 inhibition - 0.5700 57.00%
CYP2D6 inhibition - 0.9512 95.12%
CYP1A2 inhibition - 0.7895 78.95%
CYP2C8 inhibition - 0.5919 59.19%
CYP inhibitory promiscuity + 0.7738 77.38%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9028 90.28%
Carcinogenicity (trinary) Danger 0.4828 48.28%
Eye corrosion - 0.9810 98.10%
Eye irritation + 0.7588 75.88%
Skin irritation - 0.6146 61.46%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4925 49.25%
Micronuclear + 0.6203 62.03%
Hepatotoxicity - 0.5343 53.43%
skin sensitisation - 0.6494 64.94%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5125 51.25%
Nephrotoxicity + 0.4782 47.82%
Acute Oral Toxicity (c) III 0.5385 53.85%
Estrogen receptor binding - 0.6010 60.10%
Androgen receptor binding + 0.6392 63.92%
Thyroid receptor binding - 0.6622 66.22%
Glucocorticoid receptor binding - 0.6056 60.56%
Aromatase binding + 0.7013 70.13%
PPAR gamma + 0.6795 67.95%
Honey bee toxicity - 0.9219 92.19%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9708 97.08%

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 95.61% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.94% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.50% 86.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.33% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 83.48% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.44% 99.23%

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 86252530
LOTUS LTS0185751
wikiData Q77421741