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Isomuronic acid

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 e360f1cd-ee74-4521-8825-ca8dfaefc003
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name (2R)-4-methyl-5-oxo-2-(14-oxopentadecyl)-2H-furan-3-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H34O5/c1-16(22)14-12-10-8-6-4-3-5-7-9-11-13-15-18-19(20(23)24)17(2)21(25)26-18/h18H,3-15H2,1-2H3,(H,23,24)/t18-/m1/s1
InChI Key KYSXDEQQOVVLIN-GOSISDBHSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H34O5
Molecular Weight 366.50 g/mol
Exact Mass 366.24062418 g/mol
Topological Polar Surface Area (TPSA) 80.70 Ų
XlogP 5.50
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 15

Synonyms

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CHEBI:144264

2D Structure

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2D Structure of Isomuronic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9475 94.75%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7912 79.12%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.9128 91.28%
OATP1B3 inhibitior + 0.9372 93.72%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5448 54.48%
P-glycoprotein inhibitior - 0.4937 49.37%
P-glycoprotein substrate - 0.8794 87.94%
CYP3A4 substrate - 0.5737 57.37%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.9088 90.88%
CYP3A4 inhibition - 0.7641 76.41%
CYP2C9 inhibition - 0.8950 89.50%
CYP2C19 inhibition - 0.8282 82.82%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.6104 61.04%
CYP2C8 inhibition - 0.9240 92.40%
CYP inhibitory promiscuity - 0.9177 91.77%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9128 91.28%
Carcinogenicity (trinary) Non-required 0.6795 67.95%
Eye corrosion - 0.9656 96.56%
Eye irritation + 0.5448 54.48%
Skin irritation + 0.6049 60.49%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4625 46.25%
Micronuclear - 0.9200 92.00%
Hepatotoxicity + 0.6347 63.47%
skin sensitisation - 0.8440 84.40%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity - 0.5778 57.78%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.5682 56.82%
Acute Oral Toxicity (c) III 0.4745 47.45%
Estrogen receptor binding - 0.5201 52.01%
Androgen receptor binding - 0.6774 67.74%
Thyroid receptor binding + 0.5343 53.43%
Glucocorticoid receptor binding + 0.6213 62.13%
Aromatase binding - 0.6473 64.73%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.9716 97.16%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity - 0.5576 55.76%
Fish aquatic toxicity + 0.9825 98.25%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 93.54% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 91.88% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.97% 96.09%
CHEMBL2581 P07339 Cathepsin D 89.86% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.97% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.12% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.84% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.08% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.57% 85.14%

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 138756210
LOTUS LTS0000508
wikiData Q105147924