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3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradecanamide

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 a79e597a-45d4-476e-a4aa-95b0d412d1bd
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradecanamide
SMILES (Canonical) CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)C(C)O)CC(C)C)CC(C)C)C)O
SMILES (Isomeric) CCCCCCCCCCCC(CC(=O)NC(CC(C)C)C(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CO)C(C)O)CC(C)C)CC(C)C)C)O
InChI InChI=1S/C43H78N6O11/c1-10-11-12-13-14-15-16-17-18-19-30(52)23-35(53)44-31(20-25(2)3)39(55)49-37-29(9)60-43(59)33(22-27(6)7)46-38(54)32(21-26(4)5)45-41(57)36(28(8)51)48-40(56)34(24-50)47-42(37)58/h25-34,36-37,50-52H,10-24H2,1-9H3,(H,44,53)(H,45,57)(H,46,54)(H,47,58)(H,48,56)(H,49,55)
InChI Key YZJJGQISMQALNG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H78N6O11
Molecular Weight 855.10 g/mol
Exact Mass 854.57285733 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 2.02
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-hydroxy-N-[1-[[9-(1-hydroxyethyl)-12-(hydroxymethyl)-16-methyl-3,6-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methyl-1-oxopentan-2-yl]tetradecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5481 54.81%
Caco-2 - 0.8588 85.88%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6027 60.27%
OATP2B1 inhibitior - 0.7230 72.30%
OATP1B1 inhibitior + 0.8359 83.59%
OATP1B3 inhibitior + 0.8773 87.73%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8728 87.28%
P-glycoprotein inhibitior + 0.7196 71.96%
P-glycoprotein substrate + 0.8894 88.94%
CYP3A4 substrate + 0.6724 67.24%
CYP2C9 substrate - 0.6117 61.17%
CYP2D6 substrate - 0.8524 85.24%
CYP3A4 inhibition - 0.6221 62.21%
CYP2C9 inhibition - 0.9334 93.34%
CYP2C19 inhibition - 0.9355 93.55%
CYP2D6 inhibition - 0.9234 92.34%
CYP1A2 inhibition - 0.9438 94.38%
CYP2C8 inhibition + 0.4510 45.10%
CYP inhibitory promiscuity - 0.9848 98.48%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6612 66.12%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9399 93.99%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4382 43.82%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5759 57.59%
skin sensitisation - 0.8738 87.38%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.7090 70.90%
Acute Oral Toxicity (c) III 0.6986 69.86%
Estrogen receptor binding + 0.8138 81.38%
Androgen receptor binding + 0.6375 63.75%
Thyroid receptor binding + 0.5132 51.32%
Glucocorticoid receptor binding + 0.6543 65.43%
Aromatase binding + 0.6480 64.80%
PPAR gamma + 0.7122 71.22%
Honey bee toxicity - 0.8327 83.27%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6190 61.90%
Fish aquatic toxicity + 0.6458 64.58%

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 99.78% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.71% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.48% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.35% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.22% 98.05%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 95.91% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 95.47% 89.63%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 94.62% 90.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.81% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.49% 96.47%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.16% 97.29%
CHEMBL4072 P07858 Cathepsin B 92.99% 93.67%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.76% 91.81%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.72% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.96% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.27% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.05% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.75% 90.93%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.49% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.42% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.00% 94.80%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.99% 89.50%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 86.76% 96.11%
CHEMBL4801 P29466 Caspase-1 86.48% 96.85%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.04% 97.25%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.91% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 85.24% 98.03%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.26% 94.66%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.03% 97.23%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.04% 92.86%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.58% 97.64%
CHEMBL340 P08684 Cytochrome P450 3A4 82.36% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.34% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 81.92% 98.59%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.80% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.57% 99.23%
CHEMBL1255126 O15151 Protein Mdm4 81.56% 90.20%
CHEMBL3401 O75469 Pregnane X receptor 81.18% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 80.87% 92.50%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.79% 92.29%
CHEMBL2514 O95665 Neurotensin receptor 2 80.70% 100.00%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.39% 96.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.28% 98.33%

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 162903688
LOTUS LTS0133419
wikiData Q104202217