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[3-[[1-[[2,8-Di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-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]-4-(4-hydroxyphenyl)-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 62efbc4c-ec67-463f-84c5-4fd167c80b23
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[1-[[2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-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]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C56H77N7O18S/c1-9-31(3)46-56(74)81-33(5)47(61-50(68)41(26-18-35-13-21-38(65)22-14-35)57-52(70)44(79-8)30-80-82(75,76)77)53(71)58-40(25-17-34-11-19-37(64)20-12-34)49(67)59-42-27-28-45(66)63(54(42)72)48(32(4)10-2)55(73)62(6)43(51(69)60-46)29-36-15-23-39(78-7)24-16-36/h11-16,19-24,31-33,40-48,64-66H,9-10,17-18,25-30H2,1-8H3,(H,57,70)(H,58,71)(H,59,67)(H,60,69)(H,61,68)(H,75,76,77)
InChI Key MPCIPLGLKBYIIR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C56H77N7O18S
Molecular Weight 1168.30 g/mol
Exact Mass 1167.50457981 g/mol
Topological Polar Surface Area (TPSA) 364.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[1-[[2,8-Di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-5-[(4-methoxyphenyl)methyl]-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]-4-(4-hydroxyphenyl)-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 - 0.6668 66.68%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.3465 34.65%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8150 81.50%
OATP1B3 inhibitior + 0.9125 91.25%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9238 92.38%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate + 0.8827 88.27%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 0.6032 60.32%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.8397 83.97%
CYP2C9 inhibition - 0.7637 76.37%
CYP2C19 inhibition - 0.7606 76.06%
CYP2D6 inhibition - 0.8595 85.95%
CYP1A2 inhibition - 0.7867 78.67%
CYP2C8 inhibition + 0.7807 78.07%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.5535 55.35%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.8995 89.95%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6893 68.93%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6302 63.02%
skin sensitisation - 0.8476 84.76%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.5905 59.05%
Acute Oral Toxicity (c) III 0.5973 59.73%
Estrogen receptor binding + 0.7865 78.65%
Androgen receptor binding + 0.7497 74.97%
Thyroid receptor binding + 0.6121 61.21%
Glucocorticoid receptor binding + 0.7041 70.41%
Aromatase binding + 0.6285 62.85%
PPAR gamma + 0.8248 82.48%
Honey bee toxicity - 0.6399 63.99%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9396 93.96%

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 99.63% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.81% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.82% 94.45%
CHEMBL3837 P07711 Cathepsin L 97.45% 96.61%
CHEMBL4588 P22894 Matrix metalloproteinase 8 97.21% 94.66%
CHEMBL1801 P00747 Plasminogen 96.87% 92.44%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.87% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.68% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.66% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 95.53% 98.59%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.48% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.06% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.72% 95.89%
CHEMBL4072 P07858 Cathepsin B 93.81% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.78% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.05% 99.17%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 88.93% 100.00%
CHEMBL283 P08254 Matrix metalloproteinase 3 88.76% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.40% 93.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.09% 91.19%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.81% 97.64%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.62% 91.03%
CHEMBL4393 P39900 Matrix metalloproteinase 12 86.39% 92.22%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.37% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.32% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.12% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.69% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.84% 94.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.39% 98.05%
CHEMBL2000 P03952 Plasma kallikrein 84.24% 93.92%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.92% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.46% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.94% 95.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.73% 97.25%
CHEMBL1949 P62937 Cyclophilin A 81.65% 98.57%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.44% 92.12%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.43% 96.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.23% 93.99%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 80.57% 82.86%

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 56671387
LOTUS LTS0023017
wikiData Q105169343