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(2S,5R,8S,11S,14S,15R)-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-di(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

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 efe4d408-15ab-4e74-bf37-342955175736
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11S,14S,15R)-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-di(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H58N6O7S/c1-11-12-31-26(6)37(49)46-36(25(4)5)42(53)48(8)34(22-28-15-19-30(55-10)20-16-28)41(52)47(7)33(21-27-13-17-29(54-9)18-14-27)39(51)45-35(24(2)3)40-44-32(23-56-40)38(50)43-31/h13-20,23-26,31,33-36H,11-12,21-22H2,1-10H3,(H,43,50)(H,45,51)(H,46,49)/t26-,31+,33+,34-,35-,36-/m0/s1
InChI Key KLPNJQKYFZVGOK-GLMMOMNDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H58N6O7S
Molecular Weight 791.00 g/mol
Exact Mass 790.40876938 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 4.80
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5R,8S,11S,14S,15R)-5,8-bis[(4-methoxyphenyl)methyl]-6,9,14-trimethyl-2,11-di(propan-2-yl)-15-propyl-20-thia-3,6,9,12,16,21-hexazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8745 87.45%
Caco-2 - 0.8257 82.57%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.4116 41.16%
OATP2B1 inhibitior + 0.7222 72.22%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7470 74.70%
BSEP inhibitior + 0.9474 94.74%
P-glycoprotein inhibitior + 0.8098 80.98%
P-glycoprotein substrate + 0.7944 79.44%
CYP3A4 substrate + 0.6641 66.41%
CYP2C9 substrate - 0.5910 59.10%
CYP2D6 substrate - 0.8552 85.52%
CYP3A4 inhibition + 0.8173 81.73%
CYP2C9 inhibition - 0.5846 58.46%
CYP2C19 inhibition + 0.5301 53.01%
CYP2D6 inhibition - 0.8425 84.25%
CYP1A2 inhibition - 0.7502 75.02%
CYP2C8 inhibition + 0.6315 63.15%
CYP inhibitory promiscuity + 0.7799 77.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6172 61.72%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9219 92.19%
Skin irritation - 0.7819 78.19%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.5237 52.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7542 75.42%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6017 60.17%
skin sensitisation - 0.8636 86.36%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8164 81.64%
Acute Oral Toxicity (c) III 0.6348 63.48%
Estrogen receptor binding + 0.8191 81.91%
Androgen receptor binding + 0.7434 74.34%
Thyroid receptor binding + 0.6389 63.89%
Glucocorticoid receptor binding + 0.7454 74.54%
Aromatase binding + 0.5825 58.25%
PPAR gamma + 0.7781 77.81%
Honey bee toxicity - 0.8136 81.36%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9690 96.90%

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 99.24% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.79% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.54% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.22% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 91.09% 95.93%
CHEMBL1949 P62937 Cyclophilin A 90.31% 98.57%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.06% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.33% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 88.42% 90.17%
CHEMBL255 P29275 Adenosine A2b receptor 87.87% 98.59%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.12% 93.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.44% 92.62%
CHEMBL3891 P07384 Calpain 1 85.28% 93.04%
CHEMBL4072 P07858 Cathepsin B 84.20% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.57% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.54% 99.17%
CHEMBL1952 P04818 Thymidylate synthase 83.21% 93.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.97% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.11% 95.89%
CHEMBL4208 P20618 Proteasome component C5 81.87% 90.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 80.32% 97.53%

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 163185012
LOTUS LTS0173840
wikiData Q104246159