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Pseudomonic acid-C amide

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 da21750c-da05-4064-9453-e3926b3194ad
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [8-oxo-8-[(2-oxopiperidin-3-yl)amino]octyl] (E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(E,4R,5S)-5-hydroxy-4-methylhex-2-enyl]oxan-2-yl]-3-methylbut-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50N2O8/c1-20(17-25-29(37)28(36)23(19-40-25)12-9-11-21(2)22(3)33)18-27(35)39-16-8-6-4-5-7-14-26(34)32-24-13-10-15-31-30(24)38/h9,11,18,21-25,28-29,33,36-37H,4-8,10,12-17,19H2,1-3H3,(H,31,38)(H,32,34)/b11-9+,20-18+/t21-,22+,23+,24?,25+,28-,29+/m1/s1
InChI Key NUPBQQAADVVMKE-JLURVKDLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N2O8
Molecular Weight 566.70 g/mol
Exact Mass 566.35671656 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 8
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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Pseudomonic acid-C amide
BP-2, a marine bacterium isolate
NSC-646282

2D Structure

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2D Structure of Pseudomonic acid-C amide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7236 72.36%
Caco-2 - 0.8422 84.22%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.6661 66.61%
OATP2B1 inhibitior - 0.5690 56.90%
OATP1B1 inhibitior + 0.8461 84.61%
OATP1B3 inhibitior + 0.9268 92.68%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8264 82.64%
P-glycoprotein inhibitior + 0.6577 65.77%
P-glycoprotein substrate + 0.6662 66.62%
CYP3A4 substrate + 0.6981 69.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8850 88.50%
CYP3A4 inhibition - 0.7613 76.13%
CYP2C9 inhibition - 0.8959 89.59%
CYP2C19 inhibition - 0.9050 90.50%
CYP2D6 inhibition - 0.9209 92.09%
CYP1A2 inhibition - 0.9173 91.73%
CYP2C8 inhibition - 0.6514 65.14%
CYP inhibitory promiscuity - 0.9646 96.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5699 56.99%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9322 93.22%
Skin irritation - 0.7374 73.74%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6522 65.22%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.6601 66.01%
skin sensitisation - 0.8782 87.82%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7055 70.55%
Acute Oral Toxicity (c) III 0.6855 68.55%
Estrogen receptor binding + 0.7804 78.04%
Androgen receptor binding + 0.6018 60.18%
Thyroid receptor binding - 0.5513 55.13%
Glucocorticoid receptor binding + 0.5884 58.84%
Aromatase binding + 0.5686 56.86%
PPAR gamma + 0.5294 52.94%
Honey bee toxicity - 0.8139 81.39%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5876 58.76%
Fish aquatic toxicity - 0.4071 40.71%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.80% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.49% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.04% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.03% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.35% 90.08%
CHEMBL1829 O15379 Histone deacetylase 3 93.17% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.48% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.35% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 92.14% 89.67%
CHEMBL325 Q13547 Histone deacetylase 1 91.37% 95.92%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.99% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.91% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.82% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.54% 93.10%
CHEMBL5255 O00206 Toll-like receptor 4 89.38% 92.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.14% 96.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.96% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.87% 89.00%
CHEMBL3524 P56524 Histone deacetylase 4 88.70% 92.97%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.71% 89.44%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.62% 95.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.57% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.88% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.87% 93.03%
CHEMBL5957 P21589 5'-nucleotidase 86.29% 97.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.03% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.87% 91.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.66% 93.56%
CHEMBL4302 P08183 P-glycoprotein 1 85.13% 92.98%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.31% 94.33%
CHEMBL3401 O75469 Pregnane X receptor 83.60% 94.73%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.46% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 82.50% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.00% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.67% 91.07%

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 5466989
LOTUS LTS0266406
wikiData Q105185973