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[6-(1-Hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate

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 62ec06b8-817d-448d-9ae5-d78f0dea1a05
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name [6-(1-hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate
SMILES (Canonical) CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)COC(=O)C)C(C)O)C(C)C)C)O
SMILES (Isomeric) CCCCCCCCCCCCCC(C(C)C1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)COC(=O)C)C(C)O)C(C)C)C)O
InChI InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27(40)22(4)30-23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-30)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)
InChI Key NVCZDYLTENUTNV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H61N3O9
Molecular Weight 655.90 g/mol
Exact Mass 655.44078053 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 7.00
Atomic LogP (AlogP) 3.30
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-(1-Hydroxyethyl)-13-(3-hydroxyhexadecan-2-yl)-12-methyl-2,5,8,11-tetraoxo-9-propan-2-yl-1-oxa-4,7,10-triazacyclotridec-3-yl]methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7862 78.62%
Caco-2 - 0.8502 85.02%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7165 71.65%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8575 85.75%
OATP1B3 inhibitior + 0.8631 86.31%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.6560 65.60%
P-glycoprotein inhibitior + 0.6792 67.92%
P-glycoprotein substrate + 0.7133 71.33%
CYP3A4 substrate + 0.6246 62.46%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition + 0.5465 54.65%
CYP2C9 inhibition - 0.9286 92.86%
CYP2C19 inhibition - 0.9160 91.60%
CYP2D6 inhibition - 0.9272 92.72%
CYP1A2 inhibition - 0.9210 92.10%
CYP2C8 inhibition - 0.7032 70.32%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6538 65.38%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9142 91.42%
Skin irritation - 0.8005 80.05%
Skin corrosion - 0.9426 94.26%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6237 62.37%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5209 52.09%
skin sensitisation - 0.8790 87.90%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5972 59.72%
Acute Oral Toxicity (c) III 0.6818 68.18%
Estrogen receptor binding + 0.7396 73.96%
Androgen receptor binding + 0.6250 62.50%
Thyroid receptor binding - 0.5378 53.78%
Glucocorticoid receptor binding + 0.6856 68.56%
Aromatase binding + 0.6520 65.20%
PPAR gamma + 0.6472 64.72%
Honey bee toxicity - 0.8992 89.92%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.6342 63.42%
Fish aquatic toxicity + 0.7558 75.58%

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
CHEMBL2581 P07339 Cathepsin D 98.26% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.15% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 96.65% 97.79%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.92% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 94.43% 98.59%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.67% 97.29%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.52% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.30% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.23% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.99% 89.00%
CHEMBL1949 P62937 Cyclophilin A 89.25% 98.57%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.79% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.44% 85.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.80% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.51% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 86.26% 98.03%
CHEMBL230 P35354 Cyclooxygenase-2 86.23% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 86.17% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.98% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.74% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.59% 100.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.09% 89.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.63% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 82.40% 92.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.99% 97.64%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.83% 92.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.21% 99.23%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.63% 90.24%

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 72955481
LOTUS LTS0065236
wikiData Q105186167