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Licofuranone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c34cde19-8928-4dc0-a17e-e6f284a37c87
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one
SMILES (Canonical) CC(=CCC1=C(C(=C(C=C1O)O)C2C(=O)C3=C(O2)C=C(C=C3)O)OC)C
SMILES (Isomeric) CC(=CCC1=C(C(=C(C=C1O)O)C2C(=O)C3=C(O2)C=C(C=C3)O)OC)C
InChI InChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3
InChI Key WLDXQYSLYHUZTM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C20H20O6
Molecular Weight 356.40 g/mol
Exact Mass 356.12598835 g/mol
Topological Polar Surface Area (TPSA) 96.20 Ų
XlogP 4.00
Atomic LogP (AlogP) 3.64
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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161099-38-3
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one
CHEBI:175572
DTXSID901123828
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzouran-3-one
3(2H)-Benzofuranone, 2-[4,6-dihydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl]-6-hydroxy-
2-[4,6-Dihydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl]-6-hydroxy-3(2H)-benzofuranone, 9CI

2D Structure

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2D Structure of Licofuranone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 + 0.7557 75.57%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5939 59.39%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8545 85.45%
OATP1B3 inhibitior + 0.8596 85.96%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6655 66.55%
P-glycoprotein inhibitior - 0.5880 58.80%
P-glycoprotein substrate - 0.6890 68.90%
CYP3A4 substrate + 0.5839 58.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7309 73.09%
CYP3A4 inhibition + 0.5638 56.38%
CYP2C9 inhibition + 0.8879 88.79%
CYP2C19 inhibition + 0.8835 88.35%
CYP2D6 inhibition - 0.5992 59.92%
CYP1A2 inhibition + 0.8330 83.30%
CYP2C8 inhibition + 0.4621 46.21%
CYP inhibitory promiscuity + 0.9651 96.51%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5254 52.54%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.5000 50.00%
Skin irritation - 0.7771 77.71%
Skin corrosion - 0.9441 94.41%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6729 67.29%
Micronuclear + 0.5600 56.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.7785 77.85%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.6958 69.58%
Acute Oral Toxicity (c) III 0.5558 55.58%
Estrogen receptor binding + 0.9101 91.01%
Androgen receptor binding + 0.7325 73.25%
Thyroid receptor binding + 0.6025 60.25%
Glucocorticoid receptor binding + 0.9080 90.80%
Aromatase binding + 0.5361 53.61%
PPAR gamma + 0.8098 80.98%
Honey bee toxicity - 0.8463 84.63%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.9950 99.50%

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 98.50% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.16% 91.49%
CHEMBL2581 P07339 Cathepsin D 94.78% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.41% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.75% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.02% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.28% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.55% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.39% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.78% 96.09%
CHEMBL2535 P11166 Glucose transporter 82.23% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 15060135
LOTUS LTS0185795
wikiData Q105307907