3-Penta-2,4-diynylphenol

Details

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Internal ID f47f5633-afd4-4cf6-b529-95df45b39dfe
Taxonomy Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
IUPAC Name 3-penta-2,4-diynylphenol
SMILES (Canonical) C#CC#CCC1=CC(=CC=C1)O
SMILES (Isomeric) C#CC#CCC1=CC(=CC=C1)O
InChI InChI=1S/C11H8O/c1-2-3-4-6-10-7-5-8-11(12)9-10/h1,5,7-9,12H,6H2
InChI Key FAAGUTASCWHDEG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H8O
Molecular Weight 156.18 g/mol
Exact Mass 156.057514874 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.57
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Penta-2,4-diynylphenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9874 98.74%
Caco-2 + 0.7088 70.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7622 76.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9133 91.33%
OATP1B3 inhibitior + 0.9556 95.56%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9323 93.23%
P-glycoprotein inhibitior - 0.9888 98.88%
P-glycoprotein substrate - 0.8981 89.81%
CYP3A4 substrate - 0.6575 65.75%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate + 0.3837 38.37%
CYP3A4 inhibition - 0.7245 72.45%
CYP2C9 inhibition - 0.8011 80.11%
CYP2C19 inhibition - 0.6288 62.88%
CYP2D6 inhibition - 0.9257 92.57%
CYP1A2 inhibition + 0.6263 62.63%
CYP2C8 inhibition + 0.4720 47.20%
CYP inhibitory promiscuity - 0.5657 56.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5478 54.78%
Carcinogenicity (trinary) Non-required 0.5749 57.49%
Eye corrosion + 0.9532 95.32%
Eye irritation + 0.7432 74.32%
Skin irritation + 0.9185 91.85%
Skin corrosion + 0.9807 98.07%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7687 76.87%
Micronuclear - 0.8260 82.60%
Hepatotoxicity + 0.6594 65.94%
skin sensitisation + 0.9342 93.42%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.5836 58.36%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity - 0.7762 77.62%
Acute Oral Toxicity (c) II 0.6535 65.35%
Estrogen receptor binding - 0.6365 63.65%
Androgen receptor binding - 0.7304 73.04%
Thyroid receptor binding - 0.7741 77.41%
Glucocorticoid receptor binding - 0.6628 66.28%
Aromatase binding - 0.6101 61.01%
PPAR gamma + 0.5643 56.43%
Honey bee toxicity - 0.9310 93.10%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.7346 73.46%

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
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.51% 91.11%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 90.61% 96.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.58% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.43% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.97% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.17% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 83.45% 90.17%
CHEMBL226 P30542 Adenosine A1 receptor 83.00% 95.93%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.95% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.13% 95.50%

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.
Glebionis segetum

Cross-Links

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PubChem 101409548
LOTUS LTS0158981
wikiData Q104992141