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N-[5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide

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 4a4f68d9-b220-47d1-9065-7ea116c20083
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62N6O9/c1-10-14-31(47)43-34-25(8)55-40(54)33(24(6)7)44-36(50)29(21-26-15-12-11-13-16-26)45(9)39(53)30(20-23(4)5)46-32(48)18-17-27(38(46)52)41-35(49)28(19-22(2)3)42-37(34)51/h11-13,15-16,22-25,27-30,32-34,48H,10,14,17-21H2,1-9H3,(H,41,49)(H,42,51)(H,43,47)(H,44,50)
InChI Key SLJZYOVZWGGRQB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62N6O9
Molecular Weight 771.00 g/mol
Exact Mass 770.45782758 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-benzyl-21-hydroxy-4,11-dimethyl-2,15-bis(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5879 58.79%
Caco-2 - 0.8569 85.69%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4098 40.98%
OATP2B1 inhibitior + 0.5624 56.24%
OATP1B1 inhibitior + 0.8072 80.72%
OATP1B3 inhibitior + 0.9048 90.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.7489 74.89%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.8639 86.39%
CYP3A4 substrate + 0.6946 69.46%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.8537 85.37%
CYP3A4 inhibition - 0.6088 60.88%
CYP2C9 inhibition - 0.8639 86.39%
CYP2C19 inhibition - 0.8376 83.76%
CYP2D6 inhibition - 0.8917 89.17%
CYP1A2 inhibition - 0.9339 93.39%
CYP2C8 inhibition + 0.5904 59.04%
CYP inhibitory promiscuity - 0.9687 96.87%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6349 63.49%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.7889 78.89%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6243 62.43%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8898 88.98%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8059 80.59%
Acute Oral Toxicity (c) III 0.6587 65.87%
Estrogen receptor binding + 0.8054 80.54%
Androgen receptor binding + 0.6373 63.73%
Thyroid receptor binding + 0.5505 55.05%
Glucocorticoid receptor binding + 0.7063 70.63%
Aromatase binding + 0.6066 60.66%
PPAR gamma + 0.7505 75.05%
Honey bee toxicity - 0.7883 78.83%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.8131 81.31%

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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.47% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.78% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.45% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.83% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.14% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.12% 96.31%
CHEMBL4072 P07858 Cathepsin B 92.46% 93.67%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.27% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.03% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.11% 91.11%
CHEMBL1949 P62937 Cyclophilin A 89.55% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.93% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.20% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.03% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.77% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.24% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.18% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.60% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.84% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.31% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.52% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 81.06% 98.59%

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 85084409
LOTUS LTS0093671
wikiData Q104197410