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[3-[[1-[[5-[(3-Bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-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 6db76ccd-814f-458d-92fb-712008734150
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[1-[[5-[(3-bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-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)
SMILES (Isomeric)
InChI InChI=1S/C47H75BrN10O16S/c1-11-24(5)36-46(67)74-26(7)37(56-42(63)35(23(3)4)54-41(62)33(72-10)22-73-75(68,69)70)43(64)52-29(14-13-19-51-47(49)50)39(60)53-30-16-18-34(59)58(44(30)65)38(25(6)12-2)45(66)57(8)31(40(61)55-36)21-27-15-17-32(71-9)28(48)20-27/h15,17,20,23-26,29-31,33-38,59H,11-14,16,18-19,21-22H2,1-10H3,(H,52,64)(H,53,60)(H,54,62)(H,55,61)(H,56,63)(H4,49,50,51)(H,68,69,70)
InChI Key CWXCKTGLJSCRKB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H75BrN10O16S
Molecular Weight 1148.10 g/mol
Exact Mass 1146.42666 g/mol
Topological Polar Surface Area (TPSA) 387.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[1-[[5-[(3-Bromo-4-methoxyphenyl)methyl]-2,8-di(butan-2-yl)-15-[3-(diaminomethylideneamino)propyl]-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 + 0.6753 67.53%
Caco-2 - 0.8612 86.12%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.5496 54.96%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.8178 81.78%
OATP1B3 inhibitior + 0.9342 93.42%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8811 88.11%
P-glycoprotein inhibitior + 0.7471 74.71%
P-glycoprotein substrate + 0.8808 88.08%
CYP3A4 substrate + 0.7448 74.48%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8389 83.89%
CYP3A4 inhibition - 0.8351 83.51%
CYP2C9 inhibition - 0.6912 69.12%
CYP2C19 inhibition - 0.6435 64.35%
CYP2D6 inhibition - 0.8439 84.39%
CYP1A2 inhibition - 0.6875 68.75%
CYP2C8 inhibition + 0.8113 81.13%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5635 56.35%
Carcinogenicity (trinary) Non-required 0.5586 55.86%
Eye corrosion - 0.9755 97.55%
Eye irritation - 0.8998 89.98%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9092 90.92%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3688 36.88%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5121 51.21%
skin sensitisation - 0.8216 82.16%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7496 74.96%
Acute Oral Toxicity (c) III 0.5748 57.48%
Estrogen receptor binding + 0.7874 78.74%
Androgen receptor binding + 0.7225 72.25%
Thyroid receptor binding + 0.6004 60.04%
Glucocorticoid receptor binding + 0.6647 66.47%
Aromatase binding + 0.6870 68.70%
PPAR gamma + 0.8147 81.47%
Honey bee toxicity - 0.6556 65.56%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9407 94.07%

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
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 99.72% 96.38%
CHEMBL2581 P07339 Cathepsin D 99.61% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL261 P00915 Carbonic anhydrase I 99.19% 96.76%
CHEMBL4072 P07858 Cathepsin B 99.16% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.93% 94.45%
CHEMBL3837 P07711 Cathepsin L 97.67% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 97.07% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 96.73% 94.66%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.47% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 96.16% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.02% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.72% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.18% 93.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.57% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.26% 97.09%
CHEMBL205 P00918 Carbonic anhydrase II 94.16% 98.44%
CHEMBL333 P08253 Matrix metalloproteinase-2 94.10% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.58% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.08% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 92.25% 95.93%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.58% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.10% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.29% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.23% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.92% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.10% 86.33%
CHEMBL325 Q13547 Histone deacetylase 1 87.86% 95.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.32% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.22% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.28% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 86.27% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.26% 91.11%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.25% 91.03%
CHEMBL1801 P00747 Plasminogen 86.09% 92.44%
CHEMBL1949 P62937 Cyclophilin A 84.05% 98.57%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.54% 93.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.46% 82.38%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.77% 98.05%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 82.75% 95.34%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.48% 100.00%
CHEMBL2535 P11166 Glucose transporter 81.31% 98.75%
CHEMBL283 P08254 Matrix metalloproteinase 3 80.97% 97.29%
CHEMBL251 P29274 Adenosine A2a receptor 80.80% 94.40%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.80% 96.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.24% 91.24%

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 162815664
LOTUS LTS0113789
wikiData Q103818127