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3-(2-Amino-2-oxoethyl)-6,9-di(butan-2-yl)-20-[methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-(4-phenylbut-3-en-2-yl)-1,3-oxazol-4-yl]-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic acid

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 fa246e0c-3b95-46f0-8ba7-fcb55dd25187
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-(2-amino-2-oxoethyl)-6,9-di(butan-2-yl)-20-[methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-(4-phenylbut-3-en-2-yl)-1,3-oxazol-4-yl]-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic acid
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)OC(C(C(=O)NC(CC(=O)N(C(C(=O)N1C)C(C)CC)C)C(=O)O)C)C3=COC(=N3)C(C)C=CC4=CC=CC=C4)C(C5=CC=CC=C5)OC)CC(=O)N
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)OC(C(C(=O)NC(CC(=O)N(C(C(=O)N1C)C(C)CC)C)C(=O)O)C)C3=COC(=N3)C(C)C=CC4=CC=CC=C4)C(C5=CC=CC=C5)OC)CC(=O)N
InChI InChI=1S/C54H72N8O13/c1-10-30(3)43-49(67)56-36(27-40(55)63)51(68)62-26-18-23-39(62)48(66)59-42(46(73-9)35-21-16-13-17-22-35)54(72)75-45(38-29-74-50(58-38)32(5)24-25-34-19-14-12-15-20-34)33(6)47(65)57-37(53(70)71)28-41(64)60(7)44(31(4)11-2)52(69)61(43)8/h12-17,19-22,24-25,29-33,36-37,39,42-46H,10-11,18,23,26-28H2,1-9H3,(H2,55,63)(H,56,67)(H,57,65)(H,59,66)(H,70,71)
InChI Key SUZWEMWOPAPGFB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H72N8O13
Molecular Weight 1041.20 g/mol
Exact Mass 1040.52188438 g/mol
Topological Polar Surface Area (TPSA) 290.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.65
H-Bond Acceptor 13
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2-Amino-2-oxoethyl)-6,9-di(butan-2-yl)-20-[methoxy(phenyl)methyl]-7,10,16-trimethyl-2,5,8,11,15,19,22-heptaoxo-17-[2-(4-phenylbut-3-en-2-yl)-1,3-oxazol-4-yl]-18-oxa-1,4,7,10,14,21-hexazabicyclo[21.3.0]hexacosane-13-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7530 75.30%
Caco-2 - 0.8674 86.74%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.3953 39.53%
OATP2B1 inhibitior - 0.7143 71.43%
OATP1B1 inhibitior + 0.7997 79.97%
OATP1B3 inhibitior + 0.9082 90.82%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9311 93.11%
BSEP inhibitior + 0.9699 96.99%
P-glycoprotein inhibitior + 0.7531 75.31%
P-glycoprotein substrate + 0.8551 85.51%
CYP3A4 substrate + 0.7268 72.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8717 87.17%
CYP3A4 inhibition - 0.5987 59.87%
CYP2C9 inhibition - 0.8052 80.52%
CYP2C19 inhibition - 0.8200 82.00%
CYP2D6 inhibition - 0.8838 88.38%
CYP1A2 inhibition - 0.8690 86.90%
CYP2C8 inhibition + 0.7714 77.14%
CYP inhibitory promiscuity - 0.8681 86.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6012 60.12%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9028 90.28%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9323 93.23%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6491 64.91%
Micronuclear + 0.8600 86.00%
Hepatotoxicity + 0.6536 65.36%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7593 75.93%
Acute Oral Toxicity (c) III 0.6014 60.14%
Estrogen receptor binding + 0.8131 81.31%
Androgen receptor binding + 0.7547 75.47%
Thyroid receptor binding + 0.6221 62.21%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.5605 56.05%
PPAR gamma + 0.8015 80.15%
Honey bee toxicity - 0.6971 69.71%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9662 96.62%

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 99.47% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.50% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.82% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.05% 99.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 94.84% 96.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.36% 85.14%
CHEMBL3524 P56524 Histone deacetylase 4 93.16% 92.97%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.85% 93.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.18% 82.38%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.82% 88.42%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.75% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 85.72% 90.17%
CHEMBL2443 P49862 Kallikrein 7 85.51% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.77% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.28% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.25% 91.11%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.41% 97.53%
CHEMBL5028 O14672 ADAM10 80.35% 97.50%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.19% 93.65%

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 74052212
LOTUS LTS0119350
wikiData Q105261728