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N-[2,5-dibenzyl-8-butan-2-yl-21-methoxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

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 e963cb0c-3910-42c1-8b75-35d3aaf7e3b8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2,5-dibenzyl-8-butan-2-yl-21-methoxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
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=CC=C3)C)CC4=CC=CC=C4)OC)CC(C)C)NC(=O)C(CO)O)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=CC=C3)C)CC4=CC=CC=C4)OC)CC(C)C)NC(=O)C(CO)O)C
InChI InChI=1S/C44H62N6O11/c1-8-26(4)36-44(59)61-27(5)37(48-40(55)34(52)24-51)41(56)46-31(21-25(2)3)38(53)45-30-19-20-35(60-7)50(42(30)57)33(23-29-17-13-10-14-18-29)43(58)49(6)32(39(54)47-36)22-28-15-11-9-12-16-28/h9-18,25-27,30-37,51-52H,8,19-24H2,1-7H3,(H,45,53)(H,46,56)(H,47,54)(H,48,55)
InChI Key JRYZCWOROGUEPY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H62N6O11
Molecular Weight 851.00 g/mol
Exact Mass 850.44765682 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 0.59
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2,5-dibenzyl-8-butan-2-yl-21-methoxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6773 67.73%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4974 49.74%
OATP2B1 inhibitior - 0.5675 56.75%
OATP1B1 inhibitior + 0.8246 82.46%
OATP1B3 inhibitior + 0.9078 90.78%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8787 87.87%
P-glycoprotein inhibitior + 0.7699 76.99%
P-glycoprotein substrate + 0.8616 86.16%
CYP3A4 substrate + 0.7100 71.00%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8471 84.71%
CYP3A4 inhibition - 0.6521 65.21%
CYP2C9 inhibition - 0.8085 80.85%
CYP2C19 inhibition - 0.8557 85.57%
CYP2D6 inhibition - 0.9029 90.29%
CYP1A2 inhibition - 0.9283 92.83%
CYP2C8 inhibition + 0.6312 63.12%
CYP inhibitory promiscuity - 0.9728 97.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6682 66.82%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.7896 78.96%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6609 66.09%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5115 51.15%
skin sensitisation - 0.8876 88.76%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5668 56.68%
Acute Oral Toxicity (c) III 0.6889 68.89%
Estrogen receptor binding + 0.8439 84.39%
Androgen receptor binding + 0.6921 69.21%
Thyroid receptor binding + 0.6014 60.14%
Glucocorticoid receptor binding + 0.7049 70.49%
Aromatase binding + 0.5603 56.03%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.7339 73.39%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.7394 73.94%

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 99.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.07% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 97.68% 83.82%
CHEMBL4072 P07858 Cathepsin B 96.39% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.08% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.93% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.51% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.37% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.30% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.63% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.19% 97.64%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.68% 96.47%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.06% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.52% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.35% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.91% 89.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.02% 93.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 83.35% 88.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.15% 93.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.59% 96.31%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.58% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.64% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.42% 93.03%
CHEMBL3837 P07711 Cathepsin L 80.90% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.80% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.64% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.07% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 75582686
LOTUS LTS0253560
wikiData Q104169818