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[3-[[1-[[2,8-Di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)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 51219972-45d2-40a3-a451-5305ff4025a1
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[1-[[2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxy-3-methylphenyl)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/C57H79N7O18S/c1-10-31(3)47-57(75)82-34(6)48(62-51(69)41(23-16-35-12-19-38(65)20-13-35)58-53(71)45(80-9)30-81-83(76,77)78)54(72)59-40(24-17-36-18-26-44(66)33(5)28-36)50(68)60-42-25-27-46(67)64(55(42)73)49(32(4)11-2)56(74)63(7)43(52(70)61-47)29-37-14-21-39(79-8)22-15-37/h12-15,18-22,26,28,31-32,34,40-43,45-49,65-67H,10-11,16-17,23-25,27,29-30H2,1-9H3,(H,58,71)(H,59,72)(H,60,68)(H,61,70)(H,62,69)(H,76,77,78)
InChI Key NLQWQLCUSBPPRU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C57H79N7O18S
Molecular Weight 1182.30 g/mol
Exact Mass 1181.52022987 g/mol
Topological Polar Surface Area (TPSA) 364.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 1.66
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-hydroxy-3-methylphenyl)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 - 0.7095 70.95%
Caco-2 - 0.8644 86.44%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3182 31.82%
OATP2B1 inhibitior - 0.8588 85.88%
OATP1B1 inhibitior + 0.8171 81.71%
OATP1B3 inhibitior + 0.9118 91.18%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8772 87.72%
CYP3A4 substrate + 0.7519 75.19%
CYP2C9 substrate - 0.6032 60.32%
CYP2D6 substrate - 0.8362 83.62%
CYP3A4 inhibition - 0.7727 77.27%
CYP2C9 inhibition - 0.7488 74.88%
CYP2C19 inhibition - 0.7460 74.60%
CYP2D6 inhibition - 0.8574 85.74%
CYP1A2 inhibition - 0.7622 76.22%
CYP2C8 inhibition + 0.8150 81.50%
CYP inhibitory promiscuity - 0.9287 92.87%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) + 0.5065 50.65%
Carcinogenicity (trinary) Non-required 0.6076 60.76%
Eye corrosion - 0.9788 97.88%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7722 77.22%
Skin corrosion - 0.9172 91.72%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6747 67.47%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6177 61.77%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.6889 68.89%
Acute Oral Toxicity (c) III 0.5926 59.26%
Estrogen receptor binding + 0.7812 78.12%
Androgen receptor binding + 0.7603 76.03%
Thyroid receptor binding + 0.6203 62.03%
Glucocorticoid receptor binding + 0.7016 70.16%
Aromatase binding + 0.6472 64.72%
PPAR gamma + 0.8241 82.41%
Honey bee toxicity - 0.6378 63.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9532 95.32%

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 99.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.78% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.61% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.20% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.05% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.68% 97.14%
CHEMBL1801 P00747 Plasminogen 95.67% 92.44%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.63% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.55% 94.66%
CHEMBL3837 P07711 Cathepsin L 94.12% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.97% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.79% 99.17%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 92.52% 95.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.14% 90.08%
CHEMBL261 P00915 Carbonic anhydrase I 92.09% 96.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.04% 95.89%
CHEMBL4072 P07858 Cathepsin B 91.33% 93.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.95% 91.03%
CHEMBL255 P29275 Adenosine A2b receptor 90.92% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.85% 89.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 90.78% 100.00%
CHEMBL4393 P39900 Matrix metalloproteinase 12 89.67% 92.22%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.60% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.72% 91.19%
CHEMBL283 P08254 Matrix metalloproteinase 3 87.22% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.11% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.95% 96.31%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.89% 96.38%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.72% 93.99%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 86.69% 96.69%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.56% 99.23%
CHEMBL2000 P03952 Plasma kallikrein 85.54% 93.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.58% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.54% 97.53%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.20% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.20% 94.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.56% 93.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.98% 86.92%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.73% 93.40%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.17% 100.00%
CHEMBL1949 P62937 Cyclophilin A 82.02% 98.57%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.01% 93.65%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.99% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.74% 94.73%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.54% 82.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.54% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.53% 90.71%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 81.45% 83.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.19% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.06% 93.00%

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 85150747
LOTUS LTS0261219
wikiData Q104172618