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N-(15,18-dimethyl-2,9,13,16,19,22-hexaoxo-11-propan-2-yl-12-oxa-1,7,8,15,18,27-hexazatricyclo[21.4.0.03,8]heptacosan-10-yl)-2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxypropanamide

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 b9e967f1-cc8e-43b7-86d7-ef723bc50db5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-(15,18-dimethyl-2,9,13,16,19,22-hexaoxo-11-propan-2-yl-12-oxa-1,7,8,15,18,27-hexazatricyclo[21.4.0.03,8]heptacosan-10-yl)-2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxypropanamide
SMILES (Canonical) CCC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)CN(C(=O)CN(C(=O)CCC(=O)C3CCCNN3C(=O)C4CCCNN4C2=O)C)C)C(C)C)O)O)CC(C)CC
SMILES (Isomeric) CCC1C(CCC(O1)(C(C)(C(=O)NC2C(OC(=O)CN(C(=O)CN(C(=O)CCC(=O)C3CCCNN3C(=O)C4CCCNN4C2=O)C)C)C(C)C)O)O)CC(C)CC
InChI InChI=1S/C40H67N7O11/c1-9-25(5)21-26-17-18-40(56,58-30(26)10-2)39(6,55)38(54)43-34-35(24(3)4)57-33(51)23-45(8)32(50)22-44(7)31(49)16-15-29(48)27-13-11-19-41-46(27)36(52)28-14-12-20-42-47(28)37(34)53/h24-28,30,34-35,41-42,55-56H,9-23H2,1-8H3,(H,43,54)
InChI Key PMUIIZVSODKFLV-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H67N7O11
Molecular Weight 822.00 g/mol
Exact Mass 821.48985598 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.39
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(15,18-dimethyl-2,9,13,16,19,22-hexaoxo-11-propan-2-yl-12-oxa-1,7,8,15,18,27-hexazatricyclo[21.4.0.03,8]heptacosan-10-yl)-2-[6-ethyl-2-hydroxy-5-(2-methylbutyl)oxan-2-yl]-2-hydroxypropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7964 79.64%
Caco-2 - 0.8456 84.56%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.5219 52.19%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8295 82.95%
OATP1B3 inhibitior + 0.9145 91.45%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.7848 78.48%
P-glycoprotein inhibitior + 0.7520 75.20%
P-glycoprotein substrate + 0.7853 78.53%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 0.8134 81.34%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.9239 92.39%
CYP2C9 inhibition - 0.7876 78.76%
CYP2C19 inhibition - 0.8198 81.98%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8977 89.77%
CYP2C8 inhibition + 0.6480 64.80%
CYP inhibitory promiscuity - 0.9942 99.42%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5392 53.92%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7625 76.25%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition - 0.6496 64.96%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5198 51.98%
skin sensitisation - 0.8395 83.95%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5988 59.88%
Acute Oral Toxicity (c) III 0.6332 63.32%
Estrogen receptor binding + 0.8162 81.62%
Androgen receptor binding + 0.7393 73.93%
Thyroid receptor binding + 0.5567 55.67%
Glucocorticoid receptor binding + 0.6841 68.41%
Aromatase binding + 0.6478 64.78%
PPAR gamma + 0.7402 74.02%
Honey bee toxicity - 0.7233 72.33%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5353 53.53%
Fish aquatic toxicity + 0.6745 67.45%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.95% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.19% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.69% 93.67%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.71% 96.61%
CHEMBL2581 P07339 Cathepsin D 95.81% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.60% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.98% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.05% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.73% 91.11%
CHEMBL3837 P07711 Cathepsin L 91.50% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.84% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 89.95% 97.79%
CHEMBL255 P29275 Adenosine A2b receptor 89.86% 98.59%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.98% 89.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.89% 90.93%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 87.19% 95.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.00% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.79% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.56% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.66% 95.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.30% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 85.27% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.89% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.78% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.38% 89.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.15% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.49% 94.66%
CHEMBL332 P03956 Matrix metalloproteinase-1 83.13% 94.50%
CHEMBL3691 Q13822 Autotaxin 82.76% 96.39%
CHEMBL213 P08588 Beta-1 adrenergic receptor 82.57% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.19% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 82.11% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.77% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.64% 95.50%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.61% 92.88%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.52% 97.47%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.50% 91.07%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.13% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.82% 93.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.76% 89.34%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.69% 93.04%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.52% 92.12%

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 162820858
LOTUS LTS0039805
wikiData Q105211748