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Bacillamidin C

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 8d01bae2-6add-4337-b4b6-3746d4582b76
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name N-[(3R)-2,5-dioxopyrrolidin-3-yl]-10-methyldodecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H30N2O3/c1-3-13(2)10-8-6-4-5-7-9-11-15(20)18-14-12-16(21)19-17(14)22/h13-14H,3-12H2,1-2H3,(H,18,20)(H,19,21,22)/t13?,14-/m1/s1
InChI Key LCKMULXMUGZXNI-ARLHGKGLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C17H30N2O3
Molecular Weight 310.40 g/mol
Exact Mass 310.22564282 g/mol
Topological Polar Surface Area (TPSA) 75.30 Ų
XlogP 3.80
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Bacillamidin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9425 94.25%
Caco-2 + 0.5173 51.73%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5923 59.23%
OATP2B1 inhibitior - 0.8498 84.98%
OATP1B1 inhibitior + 0.9329 93.29%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7568 75.68%
BSEP inhibitior - 0.6079 60.79%
P-glycoprotein inhibitior - 0.7594 75.94%
P-glycoprotein substrate + 0.5766 57.66%
CYP3A4 substrate + 0.5376 53.76%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8520 85.20%
CYP3A4 inhibition - 0.9304 93.04%
CYP2C9 inhibition - 0.8691 86.91%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.9377 93.77%
CYP1A2 inhibition - 0.9319 93.19%
CYP2C8 inhibition - 0.8951 89.51%
CYP inhibitory promiscuity - 0.9392 93.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.6951 69.51%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.6783 67.83%
Skin irritation - 0.7861 78.61%
Skin corrosion - 0.9134 91.34%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3832 38.32%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.8908 89.08%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7980 79.80%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.4862 48.62%
Acute Oral Toxicity (c) III 0.6980 69.80%
Estrogen receptor binding - 0.7198 71.98%
Androgen receptor binding - 0.7924 79.24%
Thyroid receptor binding + 0.7484 74.84%
Glucocorticoid receptor binding - 0.5991 59.91%
Aromatase binding - 0.5832 58.32%
PPAR gamma - 0.4922 49.22%
Honey bee toxicity - 0.9703 97.03%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.5324 53.24%
Fish aquatic toxicity + 0.7751 77.51%

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 97.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.12% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.04% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.10% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.35% 94.45%
CHEMBL299 P17252 Protein kinase C alpha 94.01% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.71% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.49% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.77% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 92.15% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.92% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.70% 90.08%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.42% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.37% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.85% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.52% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 86.90% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.76% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.67% 96.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.47% 92.88%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 85.32% 89.33%
CHEMBL2996 Q05655 Protein kinase C delta 85.22% 97.79%
CHEMBL321 P14780 Matrix metalloproteinase 9 84.55% 92.12%
CHEMBL3045 P05771 Protein kinase C beta 84.26% 97.63%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.96% 96.61%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.21% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.83% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.51% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.48% 92.50%
CHEMBL325 Q13547 Histone deacetylase 1 81.76% 95.92%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.46% 82.69%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.97% 85.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.84% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.46% 95.93%

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 139590719
LOTUS LTS0270100
wikiData Q105149877