3-Hydroxy-1-(5-hydroxy-1-benzofuran-6-yl)propan-1-one

Details

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Internal ID f742c39c-f7c5-47f0-8ac0-9947ed2a0394
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name 3-hydroxy-1-(5-hydroxy-1-benzofuran-6-yl)propan-1-one
SMILES (Canonical) C1=COC2=CC(=C(C=C21)O)C(=O)CCO
SMILES (Isomeric) C1=COC2=CC(=C(C=C21)O)C(=O)CCO
InChI InChI=1S/C11H10O4/c12-3-1-9(13)8-6-11-7(2-4-15-11)5-10(8)14/h2,4-6,12,14H,1,3H2
InChI Key WOQCLXFQXTUHMV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H10O4
Molecular Weight 206.19 g/mol
Exact Mass 206.05790880 g/mol
Topological Polar Surface Area (TPSA) 70.70 Ų
XlogP 1.50
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Hydroxy-1-(5-hydroxy-1-benzofuran-6-yl)propan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 + 0.7552 75.52%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.7764 77.64%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9187 91.87%
OATP1B3 inhibitior + 0.9571 95.71%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.9114 91.14%
P-glycoprotein inhibitior - 0.9760 97.60%
P-glycoprotein substrate - 0.9586 95.86%
CYP3A4 substrate - 0.6876 68.76%
CYP2C9 substrate + 0.5889 58.89%
CYP2D6 substrate - 0.8126 81.26%
CYP3A4 inhibition - 0.8887 88.87%
CYP2C9 inhibition - 0.7208 72.08%
CYP2C19 inhibition - 0.6872 68.72%
CYP2D6 inhibition - 0.8718 87.18%
CYP1A2 inhibition + 0.5916 59.16%
CYP2C8 inhibition - 0.7717 77.17%
CYP inhibitory promiscuity - 0.6942 69.42%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5943 59.43%
Eye corrosion - 0.9868 98.68%
Eye irritation + 0.9519 95.19%
Skin irritation - 0.6694 66.94%
Skin corrosion - 0.9489 94.89%
Ames mutagenesis - 0.6854 68.54%
Human Ether-a-go-go-Related Gene inhibition - 0.7820 78.20%
Micronuclear - 0.5582 55.82%
Hepatotoxicity - 0.5215 52.15%
skin sensitisation - 0.7564 75.64%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.4678 46.78%
Acute Oral Toxicity (c) III 0.4888 48.88%
Estrogen receptor binding - 0.5628 56.28%
Androgen receptor binding - 0.7057 70.57%
Thyroid receptor binding - 0.7408 74.08%
Glucocorticoid receptor binding - 0.5772 57.72%
Aromatase binding - 0.5392 53.92%
PPAR gamma + 0.8626 86.26%
Honey bee toxicity - 0.9495 94.95%
Biodegradation + 0.5500 55.00%
Crustacea aquatic toxicity - 0.8400 84.00%
Fish aquatic toxicity - 0.4353 43.53%

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 97.42% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.53% 99.17%
CHEMBL2581 P07339 Cathepsin D 87.15% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.10% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.56% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.09% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.28% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.09% 99.15%

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.
Codonopsis lanceolata

Cross-Links

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PubChem 56964234
LOTUS LTS0228239
wikiData Q105309639