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(10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-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 e4d19046-5ae9-4501-8878-57b0f226f655
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-4-oxa-1,8,11,14,17-pentazabicyclo[17.3.0]docosane-2,5,9,12,15,18-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H57N5O7/c1-22(2)19-28-33(44)38-17-15-30(43)49-29(20-23(3)4)36(47)42-18-16-25(7)32(42)34(45)39-27(21-26-13-11-10-12-14-26)35(46)41(9)31(24(5)6)37(48)40(28)8/h10-14,22-25,27-29,31-32H,15-21H2,1-9H3,(H,38,44)(H,39,45)/t25?,27-,28-,29?,31-,32-/m0/s1
InChI Key MECXUVLPIZSUPQ-NLPCNXEWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C37H57N5O7
Molecular Weight 683.90 g/mol
Exact Mass 683.42579917 g/mol
Topological Polar Surface Area (TPSA) 145.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (10S,13S,16S,19S)-16-benzyl-11,14,20-trimethyl-3,10-bis(2-methylpropyl)-13-propan-2-yl-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 + 0.6864 68.64%
Caco-2 - 0.8027 80.27%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.6865 68.65%
OATP2B1 inhibitior + 0.5765 57.65%
OATP1B1 inhibitior + 0.8437 84.37%
OATP1B3 inhibitior + 0.9209 92.09%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9123 91.23%
P-glycoprotein inhibitior + 0.8076 80.76%
P-glycoprotein substrate + 0.8210 82.10%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.5779 57.79%
CYP2D6 substrate - 0.8150 81.50%
CYP3A4 inhibition - 0.9409 94.09%
CYP2C9 inhibition - 0.7861 78.61%
CYP2C19 inhibition - 0.7290 72.90%
CYP2D6 inhibition - 0.9288 92.88%
CYP1A2 inhibition - 0.9384 93.84%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9389 93.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6197 61.97%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9339 93.39%
Skin irritation - 0.7877 78.77%
Skin corrosion - 0.9225 92.25%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4009 40.09%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8563 85.63%
Acute Oral Toxicity (c) III 0.6375 63.75%
Estrogen receptor binding + 0.7541 75.41%
Androgen receptor binding + 0.6565 65.65%
Thyroid receptor binding + 0.5700 57.00%
Glucocorticoid receptor binding + 0.7316 73.16%
Aromatase binding + 0.5888 58.88%
PPAR gamma + 0.7633 76.33%
Honey bee toxicity - 0.7914 79.14%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.4313 43.13%

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 99.72% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.67% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.93% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.12% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.55% 96.31%
CHEMBL226 P30542 Adenosine A1 receptor 87.09% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 86.50% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.30% 93.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.29% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.05% 86.33%
CHEMBL1949 P62937 Cyclophilin A 85.89% 98.57%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.72% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.39% 95.89%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.23% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.97% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.96% 90.08%
CHEMBL228 P31645 Serotonin transporter 82.48% 95.51%
CHEMBL4616 Q92847 Ghrelin receptor 82.12% 92.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.81% 96.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 81.57% 94.66%
CHEMBL2189110 Q15910 Histone-lysine N-methyltransferase EZH2 81.41% 97.50%
CHEMBL4072 P07858 Cathepsin B 81.00% 93.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.94% 99.23%

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 101874524
LOTUS LTS0167580
wikiData Q105162148