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Aselacin 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 8d1e8bea-cae5-473f-8d2f-96e69b31ff93
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H66N8O11/c1-3-4-5-6-7-9-12-17-32(56)18-13-10-8-11-14-21-39(58)51-35(22-23-38(47)57)44(62)54-42-30(2)65-41(60)28-50-43(61)37(29-55)53-45(63)36(52-40(59)24-25-48-46(42)64)26-31-27-49-34-20-16-15-19-33(31)34/h7,9,12,15-17,19-20,27,30,35-37,42,49,55H,3-6,8,10-11,13-14,18,21-26,28-29H2,1-2H3,(H2,47,57)(H,48,64)(H,50,61)(H,51,58)(H,52,59)(H,53,63)(H,54,62)/b9-7+,17-12+/t30-,35-,36-,37-,42+/m1/s1
InChI Key ARKPSPWBJDFWAE-GFDFNCKZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66N8O11
Molecular Weight 907.10 g/mol
Exact Mass 906.48510495 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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156223-08-4
(2R)-N-[(6R,9R,16S,17R)-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2,5,8,11,15-pentaoxo-1-oxa-4,7,10,14-tetrazacycloheptadec-16-yl]-2-[[(10E,12E)-9-oxooctadeca-10,12-dienoyl]amino]pentanediamide
Glycin, N-(N-(N-(N-(N-(N2-(1,9-dioxo-10,12-octadecadienyl)-D-glutaminyl)-L-threonyl)-beta-alanyl)-D-tryptophyl)-D-seryl)-, omicron-lactone

2D Structure

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2D Structure of Aselacin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9001 90.01%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.3253 32.53%
OATP2B1 inhibitior - 0.5755 57.55%
OATP1B1 inhibitior + 0.8188 81.88%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.8439 84.39%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9753 97.53%
P-glycoprotein inhibitior + 0.7541 75.41%
P-glycoprotein substrate + 0.8527 85.27%
CYP3A4 substrate + 0.7320 73.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8709 87.09%
CYP3A4 inhibition - 0.7801 78.01%
CYP2C9 inhibition - 0.9298 92.98%
CYP2C19 inhibition - 0.8920 89.20%
CYP2D6 inhibition - 0.9216 92.16%
CYP1A2 inhibition - 0.9128 91.28%
CYP2C8 inhibition + 0.7524 75.24%
CYP inhibitory promiscuity - 0.9069 90.69%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6083 60.83%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9036 90.36%
Skin irritation - 0.7727 77.27%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6792 67.92%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8705 87.05%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6865 68.65%
Acute Oral Toxicity (c) III 0.6033 60.33%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.6459 64.59%
Thyroid receptor binding + 0.5379 53.79%
Glucocorticoid receptor binding - 0.5227 52.27%
Aromatase binding + 0.6038 60.38%
PPAR gamma + 0.7254 72.54%
Honey bee toxicity - 0.7040 70.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6933 69.33%
Fish aquatic toxicity + 0.9097 90.97%

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 99.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.71% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 98.26% 91.81%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.91% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 95.45% 89.63%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.33% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.79% 92.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.77% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.54% 97.64%
CHEMBL4608 P33032 Melanocortin receptor 5 92.33% 97.00%
CHEMBL259 P32245 Melanocortin receptor 4 91.97% 95.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.74% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.42% 88.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.13% 93.99%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.95% 92.94%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 90.91% 95.20%
CHEMBL4644 P41968 Melanocortin receptor 3 90.35% 99.52%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.88% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.66% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.32% 94.45%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.82% 96.90%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 86.68% 95.83%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.32% 94.66%
CHEMBL255 P29275 Adenosine A2b receptor 86.16% 98.59%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 86.15% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 85.21% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.84% 83.10%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.40% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 83.73% 90.17%
CHEMBL3891 P07384 Calpain 1 83.50% 93.04%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.84% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.80% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.36% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 82.17% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.03% 92.88%
CHEMBL1829 O15379 Histone deacetylase 3 81.38% 95.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.88% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 80.81% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.50% 95.89%
CHEMBL1781 P11387 DNA topoisomerase I 80.26% 97.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.23% 94.80%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.12% 100.00%

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 9876187
LOTUS LTS0022612
wikiData Q77373757