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[3-[[5-Benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-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 5313a16d-2996-4086-b107-28a7e19d447a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [3-[[5-benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-2-methoxy-3-oxopropyl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H64N6O15S/c1-8-25(3)36-45(60)66-27(5)37(49-41(56)34(64-7)24-65-67(61,62)63)42(57)46-31(20-17-28-15-18-30(52)19-16-28)39(54)47-32-21-22-35(53)51(43(32)58)38(26(4)9-2)44(59)50(6)33(40(55)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-53H,8-9,17,20-24H2,1-7H3,(H,46,57)(H,47,54)(H,48,55)(H,49,56)(H,61,62,63)
InChI Key UGFHKRCKPZSIIX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N6O15S
Molecular Weight 961.10 g/mol
Exact Mass 960.41503653 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[5-Benzyl-2,8-di(butan-2-yl)-21-hydroxy-15-[2-(4-hydroxyphenyl)ethyl]-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]-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 - 0.8698 86.98%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.3465 34.65%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8089 80.89%
OATP1B3 inhibitior + 0.9125 91.25%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7720 77.20%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.8796 87.96%
CYP3A4 substrate + 0.7334 73.34%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8471 84.71%
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 + 0.7911 79.11%
CYP inhibitory promiscuity - 0.9358 93.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5535 55.35%
Carcinogenicity (trinary) Non-required 0.6001 60.01%
Eye corrosion - 0.9787 97.87%
Eye irritation - 0.9070 90.70%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9166 91.66%
Ames mutagenesis + 0.5072 50.72%
Human Ether-a-go-go-Related Gene inhibition - 0.4613 46.13%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5845 58.45%
skin sensitisation - 0.8476 84.76%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.7324 73.24%
Acute Oral Toxicity (c) III 0.5973 59.73%
Estrogen receptor binding + 0.8390 83.90%
Androgen receptor binding + 0.7312 73.12%
Thyroid receptor binding + 0.5984 59.84%
Glucocorticoid receptor binding + 0.6884 68.84%
Aromatase binding + 0.5569 55.69%
PPAR gamma + 0.8051 80.51%
Honey bee toxicity - 0.6616 66.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5900 59.00%
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 99.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.17% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.76% 95.56%
CHEMBL4072 P07858 Cathepsin B 95.82% 93.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.70% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 93.72% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.40% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.13% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.40% 93.03%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.95% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.73% 96.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.54% 97.64%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 89.33% 95.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.92% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.64% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.38% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.24% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.87% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.62% 91.11%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.50% 96.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.89% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.84% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 84.35% 92.67%
CHEMBL3837 P07711 Cathepsin L 83.52% 96.61%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.90% 95.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.16% 94.66%
CHEMBL1801 P00747 Plasminogen 82.05% 92.44%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.21% 82.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.07% 93.56%

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 74430062
LOTUS LTS0046911
wikiData Q104198182