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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-2-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 abc8df90-ced4-4547-aba8-00cb10c0f4cb
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-2-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)
SMILES (Isomeric)
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/h12-17,19-22,24,29-31,33,36-37,39,42-46H,10-11,18,23,25-28H2,1-9H3,(H2,55,63)(H,56,67)(H,57,65)(H,59,66)(H,70,71)
InChI Key ITSJUDVVWLWFRX-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 4.00
Atomic LogP (AlogP) 3.48
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-2-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 + 0.8354 83.54%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4504 45.04%
OATP2B1 inhibitior - 0.7149 71.49%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9115 91.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9311 93.11%
BSEP inhibitior + 0.9663 96.63%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.8666 86.66%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 0.8035 80.35%
CYP2D6 substrate - 0.8823 88.23%
CYP3A4 inhibition - 0.6932 69.32%
CYP2C9 inhibition - 0.7971 79.71%
CYP2C19 inhibition - 0.8001 80.01%
CYP2D6 inhibition - 0.8896 88.96%
CYP1A2 inhibition - 0.7740 77.40%
CYP2C8 inhibition + 0.7443 74.43%
CYP inhibitory promiscuity - 0.8470 84.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5557 55.57%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6417 64.17%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5701 57.01%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.7053 70.53%
Acute Oral Toxicity (c) III 0.5715 57.15%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.7476 74.76%
Thyroid receptor binding + 0.6302 63.02%
Glucocorticoid receptor binding + 0.7028 70.28%
Aromatase binding + 0.5800 58.00%
PPAR gamma + 0.8094 80.94%
Honey bee toxicity - 0.6858 68.58%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9754 97.54%

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 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.34% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.75% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.56% 95.56%
CHEMBL2243 O00519 Anandamide amidohydrolase 95.27% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.13% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.04% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 93.98% 83.82%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.42% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.98% 99.23%
CHEMBL3524 P56524 Histone deacetylase 4 92.91% 92.97%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.69% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.14% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.50% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.25% 93.03%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.22% 99.18%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 87.85% 93.65%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.30% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.19% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.33% 94.45%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.53% 88.42%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.36% 96.00%

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 74052213
LOTUS LTS0089646
wikiData Q105120284