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3-Butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

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 7b5a982a-7e7b-4a8c-96ba-bac0bce17aa2
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone
SMILES (Canonical) CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC#C)C)CC(C)C
SMILES (Isomeric) CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)N(C(C(=O)O1)C(C)C)C)C(C)C)(C)C)CCCC#C)C)CC(C)C
InChI InChI=1S/C41H67N5O9/c1-14-16-17-20-30-41(11,12)40(53)44-31(24(5)6)36(49)45(13)32(25(7)8)39(52)55-33(26(9)15-2)37(50)46-21-18-19-29(46)35(48)43-28(22-23(3)4)34(47)42-27(10)38(51)54-30/h1,23-33H,15-22H2,2-13H3,(H,42,47)(H,43,48)(H,44,53)
InChI Key SYMJQMVNHFFMJD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H67N5O9
Molecular Weight 774.00 g/mol
Exact Mass 773.49387873 g/mol
Topological Polar Surface Area (TPSA) 181.00 Ų
XlogP 6.20
Atomic LogP (AlogP) 3.35
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Butan-2-yl-7,12,12,16-tetramethyl-19-(2-methylpropyl)-13-pent-4-ynyl-6,9-di(propan-2-yl)-4,14-dioxa-1,7,10,17,20-pentazabicyclo[20.3.0]pentacosane-2,5,8,11,15,18,21-heptone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6090 60.90%
Caco-2 - 0.8452 84.52%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.6646 66.46%
OATP2B1 inhibitior + 0.5591 55.91%
OATP1B1 inhibitior + 0.8040 80.40%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7294 72.94%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.8483 84.83%
CYP3A4 substrate + 0.7073 70.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition - 0.6499 64.99%
CYP2C9 inhibition - 0.8555 85.55%
CYP2C19 inhibition - 0.8416 84.16%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.8522 85.22%
CYP2C8 inhibition + 0.6264 62.64%
CYP inhibitory promiscuity - 0.9767 97.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5753 57.53%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9099 90.99%
Skin irritation - 0.7777 77.77%
Skin corrosion - 0.8972 89.72%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5330 53.30%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8619 86.19%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6610 66.10%
Acute Oral Toxicity (c) III 0.6561 65.61%
Estrogen receptor binding + 0.7936 79.36%
Androgen receptor binding + 0.6486 64.86%
Thyroid receptor binding + 0.5420 54.20%
Glucocorticoid receptor binding + 0.7006 70.06%
Aromatase binding + 0.6851 68.51%
PPAR gamma + 0.7300 73.00%
Honey bee toxicity - 0.7384 73.84%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7054 70.54%

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
CHEMBL3837 P07711 Cathepsin L 99.47% 96.61%
CHEMBL333 P08253 Matrix metalloproteinase-2 99.16% 96.31%
CHEMBL2581 P07339 Cathepsin D 99.13% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.89% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 98.22% 94.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 96.94% 82.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 95.95% 97.05%
CHEMBL217 P14416 Dopamine D2 receptor 95.75% 95.62%
CHEMBL325 Q13547 Histone deacetylase 1 95.57% 95.92%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.45% 94.66%
CHEMBL321 P14780 Matrix metalloproteinase 9 95.19% 92.12%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.18% 90.08%
CHEMBL4072 P07858 Cathepsin B 92.94% 93.67%
CHEMBL3524 P56524 Histone deacetylase 4 92.04% 92.97%
CHEMBL332 P03956 Matrix metalloproteinase-1 91.67% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.51% 95.56%
CHEMBL228 P31645 Serotonin transporter 91.30% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.39% 91.11%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.06% 99.18%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.95% 97.09%
CHEMBL1949 P62937 Cyclophilin A 89.29% 98.57%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.00% 90.71%
CHEMBL4616 Q92847 Ghrelin receptor 87.47% 92.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.15% 96.38%
CHEMBL1871 P10275 Androgen Receptor 87.13% 96.43%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.40% 95.36%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.85% 86.33%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.53% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.45% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.45% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.25% 88.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.93% 93.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.93% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 84.60% 91.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.56% 93.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.24% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL2443 P49862 Kallikrein 7 84.04% 94.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.92% 96.33%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 83.87% 86.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.38% 99.23%
CHEMBL3691 Q13822 Autotaxin 83.34% 96.39%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.08% 95.34%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.75% 97.64%
CHEMBL2996 Q05655 Protein kinase C delta 82.48% 97.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.69% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.35% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.10% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.09% 100.00%
CHEMBL238 Q01959 Dopamine transporter 80.56% 95.88%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.31% 85.14%

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 162815828
LOTUS LTS0003331
wikiData Q104197781