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Acremonide

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 df66e547-0555-4b1f-bc01-1845a5173a12
Taxonomy Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones
IUPAC Name 5,7-dimethoxy-4-methyl-3-methylidene-2-benzofuran-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H12O4/c1-6-8(14-3)5-9(15-4)11-10(6)7(2)16-12(11)13/h5H,2H2,1,3-4H3
InChI Key NXGVLVFLPDSCCW-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12O4
Molecular Weight 220.22 g/mol
Exact Mass 220.07355886 g/mol
Topological Polar Surface Area (TPSA) 44.80 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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CHEMBL2047178
5,7-dimethoxy-4-methyl-3-methylene-isobenzofuran-1-one

2D Structure

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2D Structure of Acremonide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 + 0.6587 65.87%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.5819 58.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9690 96.90%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9123 91.23%
P-glycoprotein inhibitior - 0.8843 88.43%
P-glycoprotein substrate - 0.9731 97.31%
CYP3A4 substrate - 0.5613 56.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8157 81.57%
CYP3A4 inhibition + 0.5595 55.95%
CYP2C9 inhibition - 0.8824 88.24%
CYP2C19 inhibition + 0.7091 70.91%
CYP2D6 inhibition - 0.9622 96.22%
CYP1A2 inhibition + 0.8933 89.33%
CYP2C8 inhibition - 0.6819 68.19%
CYP inhibitory promiscuity + 0.8278 82.78%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9025 90.25%
Carcinogenicity (trinary) Non-required 0.4457 44.57%
Eye corrosion - 0.9048 90.48%
Eye irritation + 0.9175 91.75%
Skin irritation - 0.7641 76.41%
Skin corrosion - 0.9811 98.11%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7750 77.50%
Micronuclear + 0.6459 64.59%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.6719 67.19%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity + 0.5667 56.67%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) II 0.6091 60.91%
Estrogen receptor binding - 0.5617 56.17%
Androgen receptor binding - 0.6470 64.70%
Thyroid receptor binding - 0.6080 60.80%
Glucocorticoid receptor binding - 0.8038 80.38%
Aromatase binding - 0.5366 53.66%
PPAR gamma - 0.6026 60.26%
Honey bee toxicity - 0.8836 88.36%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9903 99.03%

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
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.94% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.03% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.35% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.00% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.61% 94.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.13% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.95% 94.73%
CHEMBL2535 P11166 Glucose transporter 82.20% 98.75%
CHEMBL4208 P20618 Proteasome component C5 81.49% 90.00%

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 59053257
LOTUS LTS0065210
wikiData Q75063467