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N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

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 8d853376-d950-4086-9742-9baf68507e3f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide
SMILES (Canonical) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(=O)N)C(C)O)C(C)C)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O
SMILES (Isomeric) CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(=O)N)C(C)O)C(C)C)C(C)C)NC(=O)CC(CCCCCCCCCCCCN=C(N)N)O
InChI InChI=1S/C41H74N10O11/c1-22(2)31-36(57)49-32(23(3)4)37(58)51-33(25(6)52)38(59)47-28(21-29(42)54)35(56)46-24(5)40(61)62-26(7)34(39(60)50-31)48-30(55)20-27(53)18-16-14-12-10-8-9-11-13-15-17-19-45-41(43)44/h22-28,31-34,52-53H,8-21H2,1-7H3,(H2,42,54)(H,46,56)(H,47,59)(H,48,55)(H,49,57)(H,50,60)(H,51,58)(H4,43,44,45)
InChI Key ZQMLIVBQFXSJNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H74N10O11
Molecular Weight 883.10 g/mol
Exact Mass 882.55385321 g/mol
Topological Polar Surface Area (TPSA) 349.00 Ų
XlogP 2.30
Atomic LogP (AlogP) -1.26
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6-(2-amino-2-oxoethyl)-9-(1-hydroxyethyl)-3,19-dimethyl-2,5,8,11,14,17-hexaoxo-12,15-di(propan-2-yl)-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-15-(diaminomethylideneamino)-3-hydroxypentadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7271 72.71%
Caco-2 - 0.8607 86.07%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6449 64.49%
OATP2B1 inhibitior - 0.7204 72.04%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9484 94.84%
P-glycoprotein inhibitior + 0.7331 73.31%
P-glycoprotein substrate + 0.8482 84.82%
CYP3A4 substrate + 0.6632 66.32%
CYP2C9 substrate - 0.6189 61.89%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.9231 92.31%
CYP2C19 inhibition - 0.9113 91.13%
CYP2D6 inhibition - 0.9277 92.77%
CYP1A2 inhibition - 0.9104 91.04%
CYP2C8 inhibition + 0.4441 44.41%
CYP inhibitory promiscuity - 0.9959 99.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6073 60.73%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7689 76.89%
Skin corrosion - 0.9269 92.69%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4310 43.10%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.7156 71.56%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.7961 79.61%
Androgen receptor binding + 0.6098 60.98%
Thyroid receptor binding + 0.5347 53.47%
Glucocorticoid receptor binding + 0.6097 60.97%
Aromatase binding + 0.6919 69.19%
PPAR gamma + 0.7102 71.02%
Honey bee toxicity - 0.7992 79.92%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5262 52.62%
Fish aquatic toxicity - 0.7388 73.88%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.86% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.29% 98.95%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.14% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.48% 98.05%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.11% 99.17%
CHEMBL3837 P07711 Cathepsin L 87.67% 96.61%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.47% 90.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.20% 96.11%
CHEMBL1949 P62937 Cyclophilin A 87.18% 98.57%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.76% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.14% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.02% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.87% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.56% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.50% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 85.45% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.29% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.21% 83.10%
CHEMBL3401 O75469 Pregnane X receptor 84.69% 94.73%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.02% 95.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.80% 92.88%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.70% 96.90%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.20% 95.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.20% 95.71%

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 58991930
LOTUS LTS0100354
wikiData Q104202691