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(2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-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 592e8b10-b755-4171-a975-fc099e90ee48
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-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)
SMILES (Isomeric)
InChI InChI=1S/C40H62ClN9O12/c1-7-19(3)30-39(61)62-21(5)31(48-35(57)28(53)18-51)36(58)45-24(10-9-15-44-40(42)43)33(55)46-25-12-14-29(54)50(37(25)59)32(20(4)8-2)38(60)49(6)26(34(56)47-30)17-22-11-13-27(52)23(41)16-22/h11,13,16,19-21,24-26,28-32,51-54H,7-10,12,14-15,17-18H2,1-6H3,(H,45,58)(H,46,55)(H,47,56)(H,48,57)(H4,42,43,44)/t19?,20?,21-,24+,25-,26+,28-,29-,30+,31+,32+/m1/s1
InChI Key OAGGBVOJAIWXLZ-UWMXWBBCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN9O12
Molecular Weight 896.40 g/mol
Exact Mass 895.4206461 g/mol
Topological Polar Surface Area (TPSA) 329.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -1.89
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-N-[(2S,5S,8S,11R,12S,15S,18R,21R)-2,8-di(butan-2-yl)-5-[(3-chloro-4-hydroxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-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 + 0.5828 58.28%
Caco-2 - 0.8662 86.62%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5195 51.95%
OATP2B1 inhibitior - 0.7177 71.77%
OATP1B1 inhibitior + 0.8108 81.08%
OATP1B3 inhibitior + 0.9349 93.49%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7603 76.03%
P-glycoprotein inhibitior + 0.7370 73.70%
P-glycoprotein substrate + 0.8668 86.68%
CYP3A4 substrate + 0.7327 73.27%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8407 84.07%
CYP3A4 inhibition - 0.9107 91.07%
CYP2C9 inhibition - 0.8027 80.27%
CYP2C19 inhibition - 0.7880 78.80%
CYP2D6 inhibition - 0.8416 84.16%
CYP1A2 inhibition - 0.8088 80.88%
CYP2C8 inhibition + 0.7703 77.03%
CYP inhibitory promiscuity - 0.9783 97.83%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5622 56.22%
Eye corrosion - 0.9822 98.22%
Eye irritation - 0.9073 90.73%
Skin irritation - 0.7623 76.23%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4846 48.46%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8281 82.81%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5970 59.70%
Acute Oral Toxicity (c) III 0.5872 58.72%
Estrogen receptor binding + 0.8203 82.03%
Androgen receptor binding + 0.7036 70.36%
Thyroid receptor binding + 0.5909 59.09%
Glucocorticoid receptor binding + 0.5844 58.44%
Aromatase binding + 0.6129 61.29%
PPAR gamma + 0.7556 75.56%
Honey bee toxicity - 0.7215 72.15%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5052 50.52%
Fish aquatic toxicity - 0.4296 42.96%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.93% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.56% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.54% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.25% 91.11%
CHEMBL4072 P07858 Cathepsin B 97.23% 93.67%
CHEMBL226 P30542 Adenosine A1 receptor 95.96% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.06% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.83% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.86% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.49% 93.03%
CHEMBL3837 P07711 Cathepsin L 92.23% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.87% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.53% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.40% 99.17%
CHEMBL4208 P20618 Proteasome component C5 89.99% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.52% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.42% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.41% 97.25%
CHEMBL3384 Q16512 Protein kinase N1 89.34% 80.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.95% 95.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.94% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.19% 89.00%
CHEMBL1949 P62937 Cyclophilin A 86.10% 98.57%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.89% 96.21%
CHEMBL5555 O00767 Acyl-CoA desaturase 84.97% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 84.90% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.77% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.50% 96.90%
CHEMBL3401 O75469 Pregnane X receptor 84.46% 94.73%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.02% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.65% 98.05%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.58% 86.92%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.53% 91.24%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 83.27% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 83.10% 92.29%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.31% 92.32%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.03% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.02% 91.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.84% 97.29%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.80% 89.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.63% 96.11%
CHEMBL340 P08684 Cytochrome P450 3A4 81.07% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.89% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.80% 90.24%
CHEMBL4530 P00488 Coagulation factor XIII 80.14% 96.00%

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 163186121
LOTUS LTS0010992
wikiData Q104246178