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Suillumide

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 e91dd1a1-a2b6-40ac-a1cc-c1f4bf723030
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses
IUPAC Name (2R)-N-[(3S,4S,5R)-5-dodecyl-4-hydroxyoxolan-3-yl]-2-hydroxyheptadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H65NO4/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-30(35)33(37)34-29-28-38-31(32(29)36)27-25-23-21-19-14-12-10-8-6-4-2/h29-32,35-36H,3-28H2,1-2H3,(H,34,37)/t29-,30+,31+,32-/m0/s1
InChI Key UUGJJZZJDCJMBY-BVEPWEIPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H65NO4
Molecular Weight 539.90 g/mol
Exact Mass 539.49135955 g/mol
Topological Polar Surface Area (TPSA) 78.80 Ų
XlogP 11.90
Atomic LogP (AlogP) 8.38
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 27

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Suillumide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8553 85.53%
Caco-2 - 0.8221 82.21%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7192 71.92%
OATP2B1 inhibitior + 0.5736 57.36%
OATP1B1 inhibitior + 0.9206 92.06%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8541 85.41%
BSEP inhibitior - 0.5290 52.90%
P-glycoprotein inhibitior - 0.4925 49.25%
P-glycoprotein substrate - 0.5660 56.60%
CYP3A4 substrate + 0.5783 57.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8314 83.14%
CYP3A4 inhibition - 0.8906 89.06%
CYP2C9 inhibition - 0.9114 91.14%
CYP2C19 inhibition - 0.9102 91.02%
CYP2D6 inhibition - 0.9127 91.27%
CYP1A2 inhibition - 0.8163 81.63%
CYP2C8 inhibition - 0.9023 90.23%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6902 69.02%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.8439 84.39%
Skin irritation - 0.7851 78.51%
Skin corrosion - 0.9442 94.42%
Ames mutagenesis - 0.7754 77.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5692 56.92%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7068 70.68%
skin sensitisation - 0.8756 87.56%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6906 69.06%
Acute Oral Toxicity (c) III 0.6737 67.37%
Estrogen receptor binding + 0.6907 69.07%
Androgen receptor binding - 0.6282 62.82%
Thyroid receptor binding - 0.5585 55.85%
Glucocorticoid receptor binding - 0.4820 48.20%
Aromatase binding - 0.5346 53.46%
PPAR gamma + 0.6002 60.02%
Honey bee toxicity - 0.9434 94.34%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.5690 56.90%
Fish aquatic toxicity - 0.3617 36.17%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.74% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.07% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.65% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.95% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.44% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.29% 96.61%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 91.11% 95.58%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.80% 90.71%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 88.21% 90.24%
CHEMBL4040 P28482 MAP kinase ERK2 87.35% 83.82%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.19% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 85.46% 89.63%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.40% 94.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.28% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.86% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.98% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 83.62% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 83.46% 98.03%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.36% 96.67%
CHEMBL5255 O00206 Toll-like receptor 4 83.30% 92.50%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 82.43% 92.08%
CHEMBL2514 O95665 Neurotensin receptor 2 82.43% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.71% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.62% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.59% 98.33%
CHEMBL226 P30542 Adenosine A1 receptor 81.52% 95.93%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.10% 95.93%
CHEMBL221 P23219 Cyclooxygenase-1 80.98% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 80.81% 98.59%

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 139587850
LOTUS LTS0186507
wikiData Q77625309