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(1S,4S,7S,10S,13S,16S)-10-benzyl-4-butan-2-yl-13-(1-hydroxyethyl)-16-methyl-7-[1-(2-methylbut-3-en-2-yloxy)ethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icos-17(20)-ene-2,5,8,14-tetrone

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 2b7cc43b-bdff-4cbb-883a-03c9a6bbd9c8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,4S,7S,10S,13S,16S)-10-benzyl-4-butan-2-yl-13-(1-hydroxyethyl)-16-methyl-7-[1-(2-methylbut-3-en-2-yloxy)ethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icos-17(20)-ene-2,5,8,14-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52N6O6S/c1-9-19(3)26-30(43)40-28(22(6)46-34(7,8)10-2)32(45)37-24(16-23-14-12-11-13-15-23)17-35-27(21(5)41)31(44)36-20(4)33-38-25(18-47-33)29(42)39-26/h10-15,19-22,24-28,35,41H,2,9,16-18H2,1,3-8H3,(H,36,44)(H,37,45)(H,39,42)(H,40,43)/t19?,20-,21?,22?,24-,25+,26-,27-,28-/m0/s1
InChI Key UORILZUPICNIBO-PEGSEUOVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H52N6O6S
Molecular Weight 672.90 g/mol
Exact Mass 672.36690457 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4S,7S,10S,13S,16S)-10-benzyl-4-butan-2-yl-13-(1-hydroxyethyl)-16-methyl-7-[1-(2-methylbut-3-en-2-yloxy)ethyl]-18-thia-3,6,9,12,15,20-hexazabicyclo[15.2.1]icos-17(20)-ene-2,5,8,14-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7123 71.23%
Caco-2 - 0.8497 84.97%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4369 43.69%
OATP2B1 inhibitior + 0.5672 56.72%
OATP1B1 inhibitior + 0.8508 85.08%
OATP1B3 inhibitior + 0.9341 93.41%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9383 93.83%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.7008 70.08%
CYP3A4 substrate + 0.6755 67.55%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7119 71.19%
CYP3A4 inhibition - 0.5855 58.55%
CYP2C9 inhibition - 0.7532 75.32%
CYP2C19 inhibition - 0.7068 70.68%
CYP2D6 inhibition - 0.8776 87.76%
CYP1A2 inhibition - 0.7932 79.32%
CYP2C8 inhibition + 0.6530 65.30%
CYP inhibitory promiscuity - 0.6799 67.99%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6044 60.44%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9290 92.90%
Skin irritation - 0.7542 75.42%
Skin corrosion - 0.9143 91.43%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4658 46.58%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5238 52.38%
skin sensitisation - 0.8036 80.36%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8346 83.46%
Acute Oral Toxicity (c) III 0.5900 59.00%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.6395 63.95%
Thyroid receptor binding + 0.5796 57.96%
Glucocorticoid receptor binding + 0.7431 74.31%
Aromatase binding + 0.6095 60.95%
PPAR gamma + 0.7596 75.96%
Honey bee toxicity - 0.6996 69.96%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9308 93.08%

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 99.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.26% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.60% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.77% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.63% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.72% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.54% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.42% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.56% 95.50%
CHEMBL4208 P20618 Proteasome component C5 85.98% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.82% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.46% 95.89%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.69% 94.23%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 83.37% 93.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.64% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 82.60% 94.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.38% 93.00%
CHEMBL3401 O75469 Pregnane X receptor 82.14% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.13% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.95% 95.89%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.15% 94.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%

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 100916130
LOTUS LTS0132910
wikiData Q105276533