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Skeletocutin M

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 df7dbf9a-32ef-46c4-8be4-90339a5afe5c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name 3-methyl-4-[18-(4-methyl-2,5-dioxofuran-3-yl)octadecyl]furan-2,5-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H42O6/c1-21-23(27(31)33-25(21)29)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-24-22(2)26(30)34-28(24)32/h3-20H2,1-2H3
InChI Key NRRQGVPJNPBFPO-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H42O6
Molecular Weight 474.60 g/mol
Exact Mass 474.29813906 g/mol
Topological Polar Surface Area (TPSA) 86.70 Ų
XlogP 9.50
Atomic LogP (AlogP) 6.81
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Skeletocutin M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9775 97.75%
Caco-2 - 0.6392 63.92%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.7168 71.68%
OATP2B1 inhibitior - 0.8538 85.38%
OATP1B1 inhibitior + 0.9057 90.57%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.6649 66.49%
P-glycoprotein substrate - 0.9674 96.74%
CYP3A4 substrate - 0.5915 59.15%
CYP2C9 substrate + 0.6202 62.02%
CYP2D6 substrate - 0.8725 87.25%
CYP3A4 inhibition - 0.8952 89.52%
CYP2C9 inhibition - 0.8134 81.34%
CYP2C19 inhibition - 0.8010 80.10%
CYP2D6 inhibition - 0.8931 89.31%
CYP1A2 inhibition - 0.5789 57.89%
CYP2C8 inhibition - 0.9675 96.75%
CYP inhibitory promiscuity - 0.8644 86.44%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8553 85.53%
Carcinogenicity (trinary) Non-required 0.6304 63.04%
Eye corrosion - 0.8379 83.79%
Eye irritation - 0.5340 53.40%
Skin irritation + 0.5290 52.90%
Skin corrosion - 0.8909 89.09%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6734 67.34%
skin sensitisation - 0.7953 79.53%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity - 0.7444 74.44%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity + 0.6076 60.76%
Acute Oral Toxicity (c) III 0.7392 73.92%
Estrogen receptor binding - 0.5523 55.23%
Androgen receptor binding + 0.6334 63.34%
Thyroid receptor binding - 0.5542 55.42%
Glucocorticoid receptor binding - 0.5658 56.58%
Aromatase binding - 0.5961 59.61%
PPAR gamma + 0.6016 60.16%
Honey bee toxicity - 0.9743 97.43%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.9915 99.15%

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
CHEMBL2581 P07339 Cathepsin D 92.81% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 91.22% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.64% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 81.99% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.33% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.96% 99.23%

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 146683548
LOTUS LTS0071781
wikiData Q105184785