2-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]propan-2-ol

Details

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Internal ID bbaceed0-487a-4289-b0ad-3437107f3873
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 2-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]propan-2-ol
SMILES (Canonical) CC(C)(C1=CC2=C(O1)C(=CC(=C2)C=CCO)OC)O
SMILES (Isomeric) CC(C)(C1=CC2=C(O1)C(=CC(=C2)/C=C/CO)OC)O
InChI InChI=1S/C15H18O4/c1-15(2,17)13-9-11-7-10(5-4-6-16)8-12(18-3)14(11)19-13/h4-5,7-9,16-17H,6H2,1-3H3/b5-4+
InChI Key QQEOBOKORZCMKJ-SNAWJCMRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H18O4
Molecular Weight 262.30 g/mol
Exact Mass 262.12050905 g/mol
Topological Polar Surface Area (TPSA) 62.80 Ų
XlogP 1.80
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-1-benzofuran-2-yl]propan-2-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9826 98.26%
Caco-2 + 0.7442 74.42%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.6980 69.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8867 88.67%
OATP1B3 inhibitior + 0.8993 89.93%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.5826 58.26%
P-glycoprotein inhibitior - 0.8321 83.21%
P-glycoprotein substrate - 0.8640 86.40%
CYP3A4 substrate - 0.5155 51.55%
CYP2C9 substrate - 0.6085 60.85%
CYP2D6 substrate - 0.7593 75.93%
CYP3A4 inhibition + 0.5960 59.60%
CYP2C9 inhibition - 0.6416 64.16%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.8129 81.29%
CYP1A2 inhibition + 0.6205 62.05%
CYP2C8 inhibition - 0.6028 60.28%
CYP inhibitory promiscuity + 0.6986 69.86%
UGT catelyzed - 0.8000 80.00%
Carcinogenicity (binary) - 0.9124 91.24%
Carcinogenicity (trinary) Non-required 0.4570 45.70%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.6007 60.07%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.6354 63.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4500 45.00%
Micronuclear - 0.5819 58.19%
Hepatotoxicity - 0.5947 59.47%
skin sensitisation - 0.6841 68.41%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.4849 48.49%
Acute Oral Toxicity (c) III 0.6555 65.55%
Estrogen receptor binding + 0.9180 91.80%
Androgen receptor binding + 0.6898 68.98%
Thyroid receptor binding + 0.6545 65.45%
Glucocorticoid receptor binding + 0.7895 78.95%
Aromatase binding + 0.8175 81.75%
PPAR gamma + 0.8572 85.72%
Honey bee toxicity - 0.8833 88.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.8236 82.36%

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 97.05% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.40% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 92.58% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.84% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.46% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.14% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 87.69% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.56% 95.56%
CHEMBL2581 P07339 Cathepsin D 80.02% 98.95%

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 102394899
LOTUS LTS0064021
wikiData Q105225784