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2-Amino-5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid

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 eeddb7f3-881a-4ceb-810e-08ab786689a9
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 2-amino-5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H65N7O12/c1-7-24(4)35-44(62)63-25(5)36(48-33(53)19-17-29(45)43(60)61)40(57)47-31(21-27-13-15-28(52)16-14-27)38(55)46-30-18-20-34(54)51(41(30)58)37(23(2)3)42(59)50(6)32(39(56)49-35)22-26-11-9-8-10-12-26/h8-13,15,23-25,27-32,34-37,52,54H,7,14,16-22,45H2,1-6H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,60,61)
InChI Key JTGYNJHWOAUNEK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H65N7O12
Molecular Weight 884.00 g/mol
Exact Mass 883.46912053 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP -0.50
Atomic LogP (AlogP) -0.14
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Amino-5-[[5-benzyl-8-butan-2-yl-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5914 59.14%
Caco-2 - 0.8735 87.35%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.3367 33.67%
OATP2B1 inhibitior - 0.7152 71.52%
OATP1B1 inhibitior + 0.8078 80.78%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.6193 61.93%
P-glycoprotein inhibitior + 0.7432 74.32%
P-glycoprotein substrate + 0.8458 84.58%
CYP3A4 substrate + 0.7197 71.97%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition + 0.6158 61.58%
CYP2C9 inhibition - 0.9061 90.61%
CYP2C19 inhibition - 0.8601 86.01%
CYP2D6 inhibition - 0.8937 89.37%
CYP1A2 inhibition - 0.9047 90.47%
CYP2C8 inhibition + 0.7178 71.78%
CYP inhibitory promiscuity - 0.9810 98.10%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7760 77.60%
Skin corrosion - 0.9192 91.92%
Ames mutagenesis - 0.5482 54.82%
Human Ether-a-go-go-Related Gene inhibition - 0.5168 51.68%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.5791 57.91%
skin sensitisation - 0.8774 87.74%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.9216 92.16%
Acute Oral Toxicity (c) III 0.6578 65.78%
Estrogen receptor binding + 0.8488 84.88%
Androgen receptor binding + 0.6476 64.76%
Thyroid receptor binding + 0.6153 61.53%
Glucocorticoid receptor binding + 0.6795 67.95%
Aromatase binding + 0.5863 58.63%
PPAR gamma + 0.8043 80.43%
Honey bee toxicity - 0.7198 71.98%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8753 87.53%

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 99.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.65% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.78% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.55% 83.82%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.83% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.36% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 94.84% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.81% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.72% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.04% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.76% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.08% 96.47%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.79% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.53% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.23% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.41% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.07% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.01% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.65% 86.33%
CHEMBL255 P29275 Adenosine A2b receptor 82.76% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.01% 90.71%
CHEMBL1949 P62937 Cyclophilin A 80.31% 98.57%

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 85246578
LOTUS LTS0043861
wikiData Q104169853