CID 67415399

Details

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Internal ID 4b0b10dc-e591-41f6-8577-25e46888a600
Taxonomy Phenylpropanoids and polyketides > Cinnamyl alcohols
IUPAC Name 3-(1-benzofuran-5-yl)prop-2-en-1-ol
SMILES (Canonical) C1=CC2=C(C=CO2)C=C1C=CCO
SMILES (Isomeric) C1=CC2=C(C=CO2)C=C1C=CCO
InChI InChI=1S/C11H10O2/c12-6-1-2-9-3-4-11-10(8-9)5-7-13-11/h1-5,7-8,12H,6H2
InChI Key MLIFQJVKGAVFJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H10O2
Molecular Weight 174.20 g/mol
Exact Mass 174.068079557 g/mol
Topological Polar Surface Area (TPSA) 33.40 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 67415399

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 + 0.9074 90.74%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Plasma membrane 0.5461 54.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9211 92.11%
OATP1B3 inhibitior + 0.9551 95.51%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.8722 87.22%
P-glycoprotein inhibitior - 0.9800 98.00%
P-glycoprotein substrate - 0.9781 97.81%
CYP3A4 substrate - 0.6965 69.65%
CYP2C9 substrate + 0.6108 61.08%
CYP2D6 substrate - 0.7292 72.92%
CYP3A4 inhibition - 0.9774 97.74%
CYP2C9 inhibition - 0.8749 87.49%
CYP2C19 inhibition + 0.6133 61.33%
CYP2D6 inhibition - 0.9001 90.01%
CYP1A2 inhibition + 0.8172 81.72%
CYP2C8 inhibition - 0.7681 76.81%
CYP inhibitory promiscuity - 0.5110 51.10%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.7717 77.17%
Carcinogenicity (trinary) Non-required 0.3669 36.69%
Eye corrosion - 0.8500 85.00%
Eye irritation + 0.9835 98.35%
Skin irritation + 0.7138 71.38%
Skin corrosion - 0.8507 85.07%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition - 0.6143 61.43%
Micronuclear - 0.6023 60.23%
Hepatotoxicity + 0.5149 51.49%
skin sensitisation + 0.6255 62.55%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity - 0.6125 61.25%
Nephrotoxicity - 0.6973 69.73%
Acute Oral Toxicity (c) III 0.7411 74.11%
Estrogen receptor binding + 0.6341 63.41%
Androgen receptor binding + 0.7196 71.96%
Thyroid receptor binding - 0.6335 63.35%
Glucocorticoid receptor binding - 0.5936 59.36%
Aromatase binding + 0.5667 56.67%
PPAR gamma + 0.6987 69.87%
Honey bee toxicity - 0.9282 92.82%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.3665 36.65%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.06% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 93.13% 91.49%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.70% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.19% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.34% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 81.64% 95.93%

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.
Zanthoxylum wutaiense

Cross-Links

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PubChem 67415399
LOTUS LTS0039395
wikiData Q105166686