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N-[2,15-dibenzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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 9c470da3-79e6-4698-b823-abc27c486503
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2,15-dibenzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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/C46H58N6O12/c1-5-26(2)38-46(63)64-27(3)39(50-42(59)36(55)25-53)43(60)48-33(22-28-12-8-6-9-13-28)40(57)47-32-20-21-37(56)52(44(32)61)35(24-29-14-10-7-11-15-29)45(62)51(4)34(41(58)49-38)23-30-16-18-31(54)19-17-30/h6-19,26-27,32-39,53-56H,5,20-25H2,1-4H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)
InChI Key RSZLUPQFTSUYKP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H58N6O12
Molecular Weight 887.00 g/mol
Exact Mass 886.41127131 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 3.40
Atomic LogP (AlogP) -0.16
H-Bond Acceptor 12
H-Bond Donor 8
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[2,15-dibenzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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 - 0.8558 85.58%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.3648 36.48%
OATP2B1 inhibitior - 0.5740 57.40%
OATP1B1 inhibitior + 0.8119 81.19%
OATP1B3 inhibitior + 0.9106 91.06%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9105 91.05%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8657 86.57%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8406 84.06%
CYP3A4 inhibition - 0.7768 77.68%
CYP2C9 inhibition - 0.8536 85.36%
CYP2C19 inhibition - 0.8830 88.30%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.9308 93.08%
CYP2C8 inhibition + 0.6510 65.10%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6393 63.93%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9155 91.55%
Skin irritation - 0.7917 79.17%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3854 38.54%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.8887 88.87%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6698 66.98%
Acute Oral Toxicity (c) III 0.6545 65.45%
Estrogen receptor binding + 0.8482 84.82%
Androgen receptor binding + 0.7195 71.95%
Thyroid receptor binding + 0.5882 58.82%
Glucocorticoid receptor binding + 0.6712 67.12%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.8140 81.40%
Honey bee toxicity - 0.7591 75.91%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7438 74.38%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.41% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.81% 83.82%
CHEMBL4072 P07858 Cathepsin B 94.41% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.72% 90.08%
CHEMBL268 P43235 Cathepsin K 90.44% 96.85%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.39% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.96% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.93% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.66% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.32% 97.64%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.71% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.45% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.37% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.27% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.00% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.37% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.24% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.00% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.58% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.04% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.57% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.29% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.72% 97.09%
CHEMBL1949 P62937 Cyclophilin A 81.19% 98.57%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.61% 89.67%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.56% 98.46%

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 163192386
LOTUS LTS0070639
wikiData Q104203238