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[3-[[1-[[15-(4-Aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

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 dfe4ef8e-3159-4fb2-ad7a-4046dd4aa4ce
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[1-[[15-(4-aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)OC)Br)C)C(C)CC)O)CCCCN)NC(=O)C(C(C)C)NC(=O)C(COS(=O)(=O)O)OC)C
SMILES (Isomeric) CCC(C)C1C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)N1)CC3=CC(=C(C=C3)OC)Br)C)C(C)CC)O)CCCCN)NC(=O)C(C(C)C)NC(=O)C(COS(=O)(=O)O)OC)C
InChI InChI=1S/C47H75BrN8O16S/c1-11-25(5)37-47(65)72-27(7)38(54-43(61)36(24(3)4)52-42(60)34(70-10)23-71-73(66,67)68)44(62)50-30(15-13-14-20-49)40(58)51-31-17-19-35(57)56(45(31)63)39(26(6)12-2)46(64)55(8)32(41(59)53-37)22-28-16-18-33(69-9)29(48)21-28/h16,18,21,24-27,30-32,34-39,57H,11-15,17,19-20,22-23,49H2,1-10H3,(H,50,62)(H,51,58)(H,52,60)(H,53,59)(H,54,61)(H,66,67,68)
InChI Key FHDQVQWUFGNFOJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H75BrN8O16S
Molecular Weight 1120.10 g/mol
Exact Mass 1118.42051 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[1-[[15-(4-Aminobutyl)-5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7475 74.75%
Caco-2 - 0.8614 86.14%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5419 54.19%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8240 82.40%
OATP1B3 inhibitior + 0.9304 93.04%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9148 91.48%
P-glycoprotein inhibitior + 0.7481 74.81%
P-glycoprotein substrate + 0.8834 88.34%
CYP3A4 substrate + 0.7411 74.11%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8145 81.45%
CYP3A4 inhibition - 0.7563 75.63%
CYP2C9 inhibition - 0.7074 70.74%
CYP2C19 inhibition - 0.6665 66.65%
CYP2D6 inhibition - 0.8329 83.29%
CYP1A2 inhibition - 0.7442 74.42%
CYP2C8 inhibition + 0.7951 79.51%
CYP inhibitory promiscuity - 0.8527 85.27%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5235 52.35%
Carcinogenicity (trinary) Non-required 0.5628 56.28%
Eye corrosion - 0.9771 97.71%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9116 91.16%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6686 66.86%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5004 50.04%
skin sensitisation - 0.8298 82.98%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.8338 83.38%
Acute Oral Toxicity (c) III 0.5831 58.31%
Estrogen receptor binding + 0.8220 82.20%
Androgen receptor binding + 0.7328 73.28%
Thyroid receptor binding + 0.5815 58.15%
Glucocorticoid receptor binding + 0.6659 66.59%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.8149 81.49%
Honey bee toxicity - 0.6621 66.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9595 95.95%

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 99.58% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.56% 96.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.64% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.22% 95.56%
CHEMBL4072 P07858 Cathepsin B 96.35% 93.67%
CHEMBL255 P29275 Adenosine A2b receptor 95.48% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.98% 97.25%
CHEMBL3837 P07711 Cathepsin L 94.91% 96.61%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.87% 93.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.79% 90.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.67% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.03% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.84% 93.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.81% 94.66%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.51% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.38% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.09% 92.88%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.04% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 92.21% 95.93%
CHEMBL1801 P00747 Plasminogen 91.83% 92.44%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.67% 89.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.51% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.85% 90.08%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.85% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.17% 82.38%
CHEMBL4581 P52732 Kinesin-like protein 1 89.03% 93.18%
CHEMBL325 Q13547 Histone deacetylase 1 88.25% 95.92%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.79% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.19% 86.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.16% 91.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.15% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.08% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.27% 90.71%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 85.61% 97.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.96% 93.56%
CHEMBL1949 P62937 Cyclophilin A 83.23% 98.57%
CHEMBL3384 Q16512 Protein kinase N1 82.63% 80.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.51% 94.33%
CHEMBL283 P08254 Matrix metalloproteinase 3 82.18% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.87% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.63% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.59% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.10% 89.00%

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 163054300
LOTUS LTS0096256
wikiData Q103819000