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N-[1-[[8,13-di(butan-2-yl)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

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 354d3b21-7dad-4b92-afef-415c2e12e27f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[1-[[8,13-di(butan-2-yl)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H91N7O15/c1-15-33(7)47-45(67)30-46(68)80-50(34(8)16-2)49(69)35(9)51(70)59-40(27-31(3)4)55(74)65-26-18-20-42(65)57(76)63(13)44(29-38-21-23-39(78-14)24-22-38)58(77)79-37(11)48(53(72)60-47)61-52(71)43(28-32(5)6)62(12)56(75)41-19-17-25-64(41)54(73)36(10)66/h21-24,31-37,40-45,47-48,50,66-67H,15-20,25-30H2,1-14H3,(H,59,70)(H,60,72)(H,61,71)
InChI Key XYMASGSLANUHKT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H91N7O15
Molecular Weight 1126.40 g/mol
Exact Mass 1125.65731522 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 15
H-Bond Donor 5
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[8,13-di(butan-2-yl)-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-(2-hydroxypropanoyl)-N-methylpyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4795 47.95%
Caco-2 - 0.8615 86.15%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4078 40.78%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.7980 79.80%
OATP1B3 inhibitior + 0.9021 90.21%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9180 91.80%
P-glycoprotein inhibitior + 0.7480 74.80%
P-glycoprotein substrate + 0.8815 88.15%
CYP3A4 substrate + 0.7529 75.29%
CYP2C9 substrate - 0.7805 78.05%
CYP2D6 substrate - 0.7917 79.17%
CYP3A4 inhibition - 0.7351 73.51%
CYP2C9 inhibition - 0.8868 88.68%
CYP2C19 inhibition - 0.8931 89.31%
CYP2D6 inhibition - 0.8675 86.75%
CYP1A2 inhibition - 0.9633 96.33%
CYP2C8 inhibition + 0.7789 77.89%
CYP inhibitory promiscuity - 0.9601 96.01%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6177 61.77%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7824 78.24%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7291 72.91%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8927 89.27%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9232 92.32%
Acute Oral Toxicity (c) III 0.6636 66.36%
Estrogen receptor binding + 0.8044 80.44%
Androgen receptor binding + 0.7777 77.77%
Thyroid receptor binding + 0.6530 65.30%
Glucocorticoid receptor binding + 0.7363 73.63%
Aromatase binding + 0.6351 63.51%
PPAR gamma + 0.8328 83.28%
Honey bee toxicity - 0.6444 64.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9224 92.24%

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 99.90% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.82% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.57% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.82% 85.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 97.01% 94.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.84% 96.31%
CHEMBL221 P23219 Cyclooxygenase-1 94.86% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.42% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.28% 97.14%
CHEMBL4208 P20618 Proteasome component C5 93.99% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.55% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.45% 82.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.35% 94.66%
CHEMBL321 P14780 Matrix metalloproteinase 9 92.68% 92.12%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.23% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.15% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.88% 93.00%
CHEMBL261 P00915 Carbonic anhydrase I 91.31% 96.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.99% 97.09%
CHEMBL283 P08254 Matrix metalloproteinase 3 90.06% 97.29%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.82% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.77% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.53% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.42% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 89.26% 91.19%
CHEMBL4073 P09237 Matrix metalloproteinase 7 88.77% 97.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.58% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 87.91% 97.05%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.87% 95.00%
CHEMBL205 P00918 Carbonic anhydrase II 86.63% 98.44%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 86.23% 95.39%
CHEMBL2443 P49862 Kallikrein 7 85.68% 94.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.63% 92.88%
CHEMBL2514 O95665 Neurotensin receptor 2 85.48% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.77% 98.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.47% 97.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.40% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.37% 95.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.35% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.92% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.70% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.13% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.09% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.24% 99.18%
CHEMBL3691 Q13822 Autotaxin 82.06% 96.39%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.92% 97.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.61% 96.33%
CHEMBL255 P29275 Adenosine A2b receptor 81.28% 98.59%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.03% 96.77%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.56% 96.90%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.50% 96.69%
CHEMBL2535 P11166 Glucose transporter 80.31% 98.75%

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 73792272
LOTUS LTS0185363
wikiData Q105344558