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Methyl 5-[[5-benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate

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 aa054037-38a0-46cd-9f14-029f8908be8c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl 5-[[5-benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H81N11O14/c1-9-15-41(68)59-39(28-34-19-21-35(67)22-20-34)48(72)62-38(53(77)79-8)23-25-42(69)63-45-32(6)80-54(78)44(31(5)10-2)64-49(73)40(29-33-16-12-11-13-17-33)65(7)52(76)46(30(3)4)66-43(70)26-24-37(51(66)75)61-47(71)36(60-50(45)74)18-14-27-58-55(56)57/h11-13,16-17,19-22,30-32,36-40,43-46,67,70H,9-10,14-15,18,23-29H2,1-8H3,(H,59,68)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,73)(H4,56,57,58)
InChI Key LTYYAEDKIVYNKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C55H81N11O14
Molecular Weight 1120.30 g/mol
Exact Mass 1119.59644630 g/mol
Topological Polar Surface Area (TPSA) 373.00 Ų
XlogP 2.40
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 5-[[5-benzyl-8-butan-2-yl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2-[[2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5599 55.99%
Caco-2 - 0.8682 86.82%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.5322 53.22%
OATP2B1 inhibitior - 0.8570 85.70%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior + 0.9264 92.64%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9569 95.69%
P-glycoprotein inhibitior + 0.7443 74.43%
P-glycoprotein substrate + 0.8866 88.66%
CYP3A4 substrate + 0.7541 75.41%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8434 84.34%
CYP3A4 inhibition - 0.8263 82.63%
CYP2C9 inhibition - 0.7980 79.80%
CYP2C19 inhibition - 0.7500 75.00%
CYP2D6 inhibition - 0.8650 86.50%
CYP1A2 inhibition - 0.8643 86.43%
CYP2C8 inhibition + 0.8346 83.46%
CYP inhibitory promiscuity - 0.9845 98.45%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6134 61.34%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8981 89.81%
Skin irritation - 0.7774 77.74%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6483 64.83%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8580 85.80%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.4629 46.29%
Acute Oral Toxicity (c) III 0.5702 57.02%
Estrogen receptor binding + 0.7322 73.22%
Androgen receptor binding + 0.6995 69.95%
Thyroid receptor binding + 0.6458 64.58%
Glucocorticoid receptor binding + 0.6925 69.25%
Aromatase binding + 0.6754 67.54%
PPAR gamma + 0.8021 80.21%
Honey bee toxicity - 0.6640 66.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8970 89.70%

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 99.96% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.87% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.58% 94.45%
CHEMBL4072 P07858 Cathepsin B 98.49% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.36% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.22% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.21% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.88% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.71% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 95.30% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.31% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.23% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.01% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.97% 97.09%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.95% 91.81%
CHEMBL2535 P11166 Glucose transporter 91.53% 98.75%
CHEMBL259 P32245 Melanocortin receptor 4 89.95% 95.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.75% 90.71%
CHEMBL3891 P07384 Calpain 1 89.54% 93.04%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.03% 93.03%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.01% 82.38%
CHEMBL236 P41143 Delta opioid receptor 88.53% 99.35%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 87.90% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.74% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.61% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.94% 90.08%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.81% 89.50%
CHEMBL4644 P41968 Melanocortin receptor 3 85.77% 99.52%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 85.41% 92.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.13% 94.66%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 84.75% 91.71%
CHEMBL226 P30542 Adenosine A1 receptor 84.16% 95.93%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.45% 92.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.89% 98.05%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.42% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.02% 96.90%
CHEMBL255 P29275 Adenosine A2b receptor 81.41% 98.59%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.89% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.22% 100.00%

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 163116499
LOTUS LTS0200290
wikiData Q104203154