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13,16-Di(butan-2-yl)-10,11,14,20-tetramethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

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 39151fde-4a05-4be6-bd48-4bcd3fb31d9f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 13,16-di(butan-2-yl)-10,11,14,20-tetramethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCC(C2C(=O)N1)C)CC=C)C)C)C(C)CC)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCC(C2C(=O)N1)C)CC=C)C)C)C(C)CC)C
InChI InChI=1S/C31H51N5O7/c1-10-13-22-29(40)36-17-15-20(6)25(36)28(39)33-24(18(4)11-2)30(41)35(9)26(19(5)12-3)31(42)34(8)21(7)27(38)32-16-14-23(37)43-22/h10,18-22,24-26H,1,11-17H2,2-9H3,(H,32,38)(H,33,39)
InChI Key PGUIAWATJDLBEN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H51N5O7
Molecular Weight 605.80 g/mol
Exact Mass 605.37884898 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13,16-Di(butan-2-yl)-10,11,14,20-tetramethyl-3-prop-2-enyl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7122 71.22%
Caco-2 - 0.7923 79.23%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6486 64.86%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8332 83.32%
OATP1B3 inhibitior + 0.9104 91.04%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8017 80.17%
P-glycoprotein inhibitior + 0.7210 72.10%
P-glycoprotein substrate + 0.7298 72.98%
CYP3A4 substrate + 0.6539 65.39%
CYP2C9 substrate - 0.6043 60.43%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.8734 87.34%
CYP2C9 inhibition - 0.8392 83.92%
CYP2C19 inhibition - 0.8436 84.36%
CYP2D6 inhibition - 0.9195 91.95%
CYP1A2 inhibition - 0.8985 89.85%
CYP2C8 inhibition - 0.6001 60.01%
CYP inhibitory promiscuity - 0.9748 97.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5272 52.72%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9235 92.35%
Skin irritation - 0.7801 78.01%
Skin corrosion - 0.9188 91.88%
Ames mutagenesis - 0.6170 61.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4462 44.62%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6022 60.22%
skin sensitisation - 0.8773 87.73%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.4581 45.81%
Acute Oral Toxicity (c) III 0.6259 62.59%
Estrogen receptor binding + 0.7284 72.84%
Androgen receptor binding + 0.6051 60.51%
Thyroid receptor binding + 0.5565 55.65%
Glucocorticoid receptor binding + 0.6672 66.72%
Aromatase binding + 0.6494 64.94%
PPAR gamma + 0.6805 68.05%
Honey bee toxicity - 0.7390 73.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.3799 37.99%

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 98.21% 98.95%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.02% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.67% 97.25%
CHEMBL333 P08253 Matrix metalloproteinase-2 96.07% 96.31%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.62% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.48% 90.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 94.43% 93.40%
CHEMBL1937 Q92769 Histone deacetylase 2 93.56% 94.75%
CHEMBL321 P14780 Matrix metalloproteinase 9 93.43% 92.12%
CHEMBL255 P29275 Adenosine A2b receptor 93.05% 98.59%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 92.77% 97.50%
CHEMBL228 P31645 Serotonin transporter 92.28% 95.51%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.01% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.88% 95.89%
CHEMBL4616 Q92847 Ghrelin receptor 87.54% 92.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL3837 P07711 Cathepsin L 87.07% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 86.60% 95.93%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.07% 96.47%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.90% 91.03%
CHEMBL4072 P07858 Cathepsin B 85.83% 93.67%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 85.43% 95.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.67% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 83.25% 97.79%
CHEMBL1949 P62937 Cyclophilin A 82.81% 98.57%
CHEMBL299 P17252 Protein kinase C alpha 82.54% 98.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 82.40% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.18% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.07% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.99% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.56% 86.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.52% 97.47%
CHEMBL220 P22303 Acetylcholinesterase 80.22% 94.45%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 85202290
LOTUS LTS0118688
wikiData Q104194706