5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde

Details

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Internal ID 2594ddd6-1431-4841-9c02-ede87a6543a7
Taxonomy Organoheterocyclic compounds > Thiophenes > 2,5-disubstituted thiophenes
IUPAC Name 5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde
SMILES (Canonical) C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
SMILES (Isomeric) C1=COC(=C1)C=CC#CC2=CC=C(S2)C=O
InChI InChI=1S/C13H8O2S/c14-10-13-8-7-12(16-13)6-2-1-4-11-5-3-9-15-11/h1,3-5,7-10H
InChI Key KPHSAOBSOKJLEL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C13H8O2S
Molecular Weight 228.27 g/mol
Exact Mass 228.02450067 g/mol
Topological Polar Surface Area (TPSA) 58.40 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophene-2-carbaldehyde

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9944 99.44%
Caco-2 + 0.7215 72.15%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Plasma membrane 0.4359 43.59%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9540 95.40%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.6047 60.47%
P-glycoprotein inhibitior - 0.9038 90.38%
P-glycoprotein substrate - 0.9341 93.41%
CYP3A4 substrate - 0.5451 54.51%
CYP2C9 substrate + 0.6120 61.20%
CYP2D6 substrate - 0.8105 81.05%
CYP3A4 inhibition - 0.9247 92.47%
CYP2C9 inhibition - 0.7194 71.94%
CYP2C19 inhibition + 0.5895 58.95%
CYP2D6 inhibition - 0.8755 87.55%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.8171 81.71%
CYP inhibitory promiscuity + 0.8486 84.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7317 73.17%
Carcinogenicity (trinary) Danger 0.4383 43.83%
Eye corrosion - 0.6212 62.12%
Eye irritation + 0.9165 91.65%
Skin irritation + 0.5871 58.71%
Skin corrosion - 0.8087 80.87%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4188 41.88%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation + 0.6051 60.51%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity + 0.6809 68.09%
Acute Oral Toxicity (c) III 0.6961 69.61%
Estrogen receptor binding + 0.8860 88.60%
Androgen receptor binding - 0.7586 75.86%
Thyroid receptor binding - 0.6299 62.99%
Glucocorticoid receptor binding - 0.4740 47.40%
Aromatase binding + 0.8599 85.99%
PPAR gamma - 0.6138 61.38%
Honey bee toxicity - 0.8823 88.23%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8817 88.17%

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
CHEMBL1951 P21397 Monoamine oxidase A 95.11% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.70% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.01% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.51% 91.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.38% 93.40%
CHEMBL3401 O75469 Pregnane X receptor 84.09% 94.73%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 82.57% 95.42%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.67% 96.00%

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.
Santolina chamaecyparissus

Cross-Links

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PubChem 162926166
LOTUS LTS0221370
wikiData Q105144205