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Homomelodienone

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 23e1192b-6183-4017-9db7-6d9e138fcf93
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
IUPAC Name [(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H16O5/c1-2-20-15(18)11-10-14(17)9-6-12-21-16(19)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3/b9-6+,11-10+
InChI Key FCTFULMZKQYRQV-GOKBKIRCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H16O5
Molecular Weight 288.29 g/mol
Exact Mass 288.09977361 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.09
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 7

Synonyms

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135626-20-9
[(2E,5E)-7-ethoxy-4,7-dioxohepta-2,5-dienyl] benzoate
CHEMBL465646
2,5-Heptadienoic acid, 7-(benzoyloxy)-4-oxo-, ethyl ester, (E,E)-

2D Structure

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2D Structure of Homomelodienone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 + 0.6935 69.35%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.8728 87.28%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9714 97.14%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5954 59.54%
P-glycoprotein inhibitior - 0.8755 87.55%
P-glycoprotein substrate - 0.9629 96.29%
CYP3A4 substrate - 0.5486 54.86%
CYP2C9 substrate - 0.7735 77.35%
CYP2D6 substrate - 0.9010 90.10%
CYP3A4 inhibition - 0.9239 92.39%
CYP2C9 inhibition - 0.5738 57.38%
CYP2C19 inhibition - 0.5806 58.06%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.5246 52.46%
CYP2C8 inhibition + 0.5735 57.35%
CYP inhibitory promiscuity + 0.5223 52.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5117 51.17%
Carcinogenicity (trinary) Non-required 0.6329 63.29%
Eye corrosion - 0.8522 85.22%
Eye irritation - 0.7076 70.76%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9444 94.44%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3919 39.19%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation + 0.8492 84.92%
Respiratory toxicity - 0.7222 72.22%
Reproductive toxicity - 0.8000 80.00%
Mitochondrial toxicity - 0.9625 96.25%
Nephrotoxicity + 0.4811 48.11%
Acute Oral Toxicity (c) III 0.8731 87.31%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.6479 64.79%
Thyroid receptor binding - 0.6572 65.72%
Glucocorticoid receptor binding - 0.6514 65.14%
Aromatase binding + 0.7986 79.86%
PPAR gamma - 0.7263 72.63%
Honey bee toxicity - 0.9474 94.74%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6155 61.55%
Fish aquatic toxicity + 0.9766 97.66%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.67% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.05% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.72% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.87% 96.09%
CHEMBL2581 P07339 Cathepsin D 88.51% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.61% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.27% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6439393
LOTUS LTS0180938
wikiData Q104993349