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N-[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]-3-hydroxy-2-methoxypropanamide

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 ef103119-b5ca-46ac-a9be-fd8b4c3ded3e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[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]-3-hydroxy-2-methoxypropanamide
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)C(C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)C(CO)OC)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)C(C)CC)O)CCC4=CC=C(C=C4)O)NC(=O)C(CO)OC)C
InChI InChI=1S/C45H64N6O12/c1-8-25(3)36-45(61)63-27(5)37(49-41(57)34(24-52)62-7)42(58)46-31(20-17-28-15-18-30(53)19-16-28)39(55)47-32-21-22-35(54)51(43(32)59)38(26(4)9-2)44(60)50(6)33(40(56)48-36)23-29-13-11-10-12-14-29/h10-16,18-19,25-27,31-38,52-54H,8-9,17,20-24H2,1-7H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)
InChI Key AQKSWWARSJIVMX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H64N6O12
Molecular Weight 881.00 g/mol
Exact Mass 880.45822150 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[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]-3-hydroxy-2-methoxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8574 85.74%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 1.0000 100.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.3986 39.86%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8032 80.32%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7818 78.18%
P-glycoprotein inhibitior + 0.7501 75.01%
P-glycoprotein substrate + 0.8764 87.64%
CYP3A4 substrate + 0.7256 72.56%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.8123 81.23%
CYP2C9 inhibition - 0.8673 86.73%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.8515 85.15%
CYP1A2 inhibition - 0.9265 92.65%
CYP2C8 inhibition + 0.7737 77.37%
CYP inhibitory promiscuity - 0.9529 95.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6574 65.74%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7904 79.04%
Skin corrosion - 0.9404 94.04%
Ames mutagenesis - 0.5228 52.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4851 48.51%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5970 59.70%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7477 74.77%
Acute Oral Toxicity (c) III 0.6782 67.82%
Estrogen receptor binding + 0.8279 82.79%
Androgen receptor binding + 0.7202 72.02%
Thyroid receptor binding + 0.5908 59.08%
Glucocorticoid receptor binding + 0.6854 68.54%
Aromatase binding + 0.5381 53.81%
PPAR gamma + 0.8025 80.25%
Honey bee toxicity - 0.6899 68.99%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity - 0.3764 37.64%

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 99.78% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.11% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.70% 93.67%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL226 P30542 Adenosine A1 receptor 93.99% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.15% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.01% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.78% 97.64%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.73% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.21% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.37% 95.89%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 89.18% 92.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.04% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 88.36% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.03% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.31% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.67% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.43% 99.23%
CHEMBL268 P43235 Cathepsin K 84.63% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.71% 97.25%
CHEMBL3837 P07711 Cathepsin L 82.44% 96.61%
CHEMBL1949 P62937 Cyclophilin A 81.15% 98.57%
CHEMBL4040 P28482 MAP kinase ERK2 80.19% 83.82%

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 74429996
LOTUS LTS0009162
wikiData Q103816350