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2-[3-[12-Amino-5-benzyl-2,8-di(butan-2-yl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]propyl]guanidine

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 7b413a82-3e51-4fda-b440-36de8aa2dca6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-[3-[12-amino-5-benzyl-2,8-di(butan-2-yl)-21-methoxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]propyl]guanidine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H61N9O8/c1-8-21(3)30-37(53)55-23(5)29(39)34(50)43-25(16-13-19-42-38(40)41)32(48)44-26-17-18-28(54-7)47(35(26)51)31(22(4)9-2)36(52)46(6)27(33(49)45-30)20-24-14-11-10-12-15-24/h10-12,14-15,21-23,25-31H,8-9,13,16-20,39H2,1-7H3,(H,43,50)(H,44,48)(H,45,49)(H4,40,41,42)
InChI Key JVWJZPMAMBSFIP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H61N9O8
Molecular Weight 771.90 g/mol
Exact Mass 771.46430994 g/mol
Topological Polar Surface Area (TPSA) 254.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.11
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5771 57.71%
Caco-2 - 0.8506 85.06%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.6261 62.61%
OATP2B1 inhibitior + 0.5638 56.38%
OATP1B1 inhibitior + 0.8241 82.41%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.5400 54.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9195 91.95%
P-glycoprotein inhibitior + 0.7851 78.51%
P-glycoprotein substrate + 0.8576 85.76%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 0.7968 79.68%
CYP2D6 substrate - 0.8034 80.34%
CYP3A4 inhibition - 0.7970 79.70%
CYP2C9 inhibition - 0.7756 77.56%
CYP2C19 inhibition - 0.7663 76.63%
CYP2D6 inhibition - 0.8699 86.99%
CYP1A2 inhibition - 0.8359 83.59%
CYP2C8 inhibition + 0.7236 72.36%
CYP inhibitory promiscuity - 0.9749 97.49%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6093 60.93%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7762 77.62%
Skin corrosion - 0.9285 92.85%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7254 72.54%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8558 85.58%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5393 53.93%
Acute Oral Toxicity (c) III 0.5564 55.64%
Estrogen receptor binding + 0.8122 81.22%
Androgen receptor binding + 0.6410 64.10%
Thyroid receptor binding + 0.6135 61.35%
Glucocorticoid receptor binding + 0.6773 67.73%
Aromatase binding + 0.6404 64.04%
PPAR gamma + 0.7957 79.57%
Honey bee toxicity - 0.7388 73.88%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity - 0.3698 36.98%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.73% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.56% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL4072 P07858 Cathepsin B 96.32% 93.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.25% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.63% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.17% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.38% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.92% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.15% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.25% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.69% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.21% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.56% 93.03%
CHEMBL1949 P62937 Cyclophilin A 83.92% 98.57%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.37% 97.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.32% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.96% 96.47%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.94% 90.24%
CHEMBL4208 P20618 Proteasome component C5 81.73% 90.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.39% 90.08%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.32% 95.00%

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 75113831
LOTUS LTS0252903
wikiData Q104169922