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N-[1-[[1-[[1-[[1-[[1-[[1-[[15-butan-2-yl-6-[(1,3-dimethylimidazol-1-ium-4-yl)-hydroxymethyl]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]amino]-1-oxopropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-4-methylsulfanyl-1-sulfanylidenebutan-2-yl]amino]-3-methyl-1-sulfanylidenebutan-2-yl]-2-hydroxy-2-methyl-4-oxopentanamide

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 9321dbd8-52c8-4095-849a-1d3e2bec2adb
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-[1-[[1-[[1-[[1-[[1-[[1-[[15-butan-2-yl-6-[(1,3-dimethylimidazol-1-ium-4-yl)-hydroxymethyl]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]amino]-1-oxopropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-4-methylsulfanyl-1-sulfanylidenebutan-2-yl]amino]-3-methyl-1-sulfanylidenebutan-2-yl]-2-hydroxy-2-methyl-4-oxopentanamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC=CSCC(C(=O)N1)NC(=O)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(CCSC)NC(=S)C(C(C)C)NC(=O)C(C)(CC(=O)C)O)C(C2=C[N+](=CN2C)C)O)CC(C)C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC=CSCC(C(=O)N1)NC(=O)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(C)NC(=S)C(CCSC)NC(=S)C(C(C)C)NC(=O)C(C)(CC(=O)C)O)C(C2=C[N+](=CN2C)C)O)CC(C)C)C
InChI InChI=1S/C56H92N14O10S7/c1-17-29(6)41-49(78)58-31(8)44(73)63-37(22-27(2)3)46(75)67-42(43(72)39-24-69(14)26-70(39)15)48(77)57-19-21-87-25-38(47(76)66-41)64-45(74)32(9)59-50(81)33(10)60-51(82)34(11)61-52(83)35(12)62-53(84)36(18-20-86-16)65-54(85)40(28(4)5)68-55(79)56(13,80)23-30(7)71/h19,21,24,26-29,31-38,40-43,72,80H,17-18,20,22-23,25H2,1-16H3,(H11-,57,58,59,60,61,62,63,64,65,66,67,68,73,74,75,76,77,78,79,81,82,83,84,85)/p+1
InChI Key TZZVQGHYMBASEV-UHFFFAOYSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C56H93N14O10S7+
Molecular Weight 1346.90 g/mol
Exact Mass 1345.5244084 g/mol
Topological Polar Surface Area (TPSA) 541.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.88
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 26

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[[1-[[1-[[1-[[1-[[15-butan-2-yl-6-[(1,3-dimethylimidazol-1-ium-4-yl)-hydroxymethyl]-12-methyl-9-(2-methylpropyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacyclononadec-2-en-18-yl]amino]-1-oxopropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-1-sulfanylidenepropan-2-yl]amino]-4-methylsulfanyl-1-sulfanylidenebutan-2-yl]amino]-3-methyl-1-sulfanylidenebutan-2-yl]-2-hydroxy-2-methyl-4-oxopentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6102 61.02%
Caco-2 - 0.8608 86.08%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4655 46.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8161 81.61%
OATP1B3 inhibitior + 0.9279 92.79%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9659 96.59%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate + 0.8707 87.07%
CYP3A4 substrate + 0.7463 74.63%
CYP2C9 substrate - 0.6070 60.70%
CYP2D6 substrate - 0.8567 85.67%
CYP3A4 inhibition - 0.7049 70.49%
CYP2C9 inhibition - 0.7463 74.63%
CYP2C19 inhibition - 0.6550 65.50%
CYP2D6 inhibition - 0.8936 89.36%
CYP1A2 inhibition - 0.7871 78.71%
CYP2C8 inhibition + 0.7705 77.05%
CYP inhibitory promiscuity - 0.9160 91.60%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5627 56.27%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.8964 89.64%
Skin irritation - 0.7548 75.48%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6906 69.06%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5148 51.48%
skin sensitisation - 0.8228 82.28%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7063 70.63%
Acute Oral Toxicity (c) III 0.6151 61.51%
Estrogen receptor binding + 0.6168 61.68%
Androgen receptor binding + 0.7201 72.01%
Thyroid receptor binding + 0.6863 68.63%
Glucocorticoid receptor binding + 0.7579 75.79%
Aromatase binding + 0.7435 74.35%
PPAR gamma + 0.7809 78.09%
Honey bee toxicity - 0.6437 64.37%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.6893 68.93%

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 99.85% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.74% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.95% 97.25%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 98.00% 90.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.93% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.69% 93.10%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.14% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.70% 90.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.55% 94.66%
CHEMBL4072 P07858 Cathepsin B 96.44% 93.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 95.91% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.65% 98.05%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.06% 96.31%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.99% 97.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.07% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.77% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.26% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.12% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.40% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.74% 95.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.54% 92.29%
CHEMBL226 P30542 Adenosine A1 receptor 88.40% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.62% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.62% 99.23%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.12% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.74% 98.33%
CHEMBL255 P29275 Adenosine A2b receptor 83.80% 98.59%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.21% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.39% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.06% 96.47%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.96% 98.57%
CHEMBL221 P23219 Cyclooxygenase-1 81.66% 90.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.51% 97.29%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.29% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.12% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.07% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.73% 97.50%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.70% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.09% 91.11%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 73030455
LOTUS LTS0032071
wikiData Q104197994