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(2S)-2-[[2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(4S,7S)-1-amino-7-benzyl-8-hydroxy-1,5-dioxooctan-4-yl]pentanediamide

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 3037153b-2351-4f06-9871-87fc457923cd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(4S,7S)-1-amino-7-benzyl-8-hydroxy-1,5-dioxooctan-4-yl]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C92H152N22O24/c1-47(2)42-58(71(126)109-92(26,27)83(138)114-41-31-34-59(114)72(127)103-65(48(3)4)73(128)111-91(24,25)82(137)113-88(18,19)78(133)101-56(36-39-62(94)119)69(124)100-55(35-38-61(93)118)60(117)44-54(46-115)43-53-32-29-28-30-33-53)99-64(121)45-96-75(130)84(10,11)110-74(129)66(49(5)6)104-80(135)87(16,17)108-70(125)57(37-40-63(95)120)102-79(134)89(20,21)112-81(136)90(22,23)107-68(123)51(8)98-77(132)86(14,15)106-67(122)50(7)97-76(131)85(12,13)105-52(9)116/h28-30,32-33,47-51,54-59,65-66,115H,31,34-46H2,1-27H3,(H2,93,118)(H2,94,119)(H2,95,120)(H,96,130)(H,97,131)(H,98,132)(H,99,121)(H,100,124)(H,101,133)(H,102,134)(H,103,127)(H,104,135)(H,105,116)(H,106,122)(H,107,123)(H,108,125)(H,109,126)(H,110,129)(H,111,128)(H,112,136)(H,113,137)/t50-,51-,54-,55-,56-,57-,58-,59-,65+,66-/m0/s1
InChI Key WEAGJSXGROPTEO-MRAYHMDISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C92H152N22O24
Molecular Weight 1950.30 g/mol
Exact Mass 1949.13498380 g/mol
Topological Polar Surface Area (TPSA) 711.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.95
H-Bond Acceptor 24
H-Bond Donor 22
Rotatable Bonds 55

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[2-[[2-[[(2R)-2-[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-2-[(2-acetamido-2-methylpropanoyl)amino]propanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(4S,7S)-1-amino-7-benzyl-8-hydroxy-1,5-dioxooctan-4-yl]pentanediamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8518 85.18%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.4889 48.89%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.9416 94.16%
MATE1 inhibitior - 0.9012 90.12%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9589 95.89%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8773 87.73%
CYP3A4 substrate + 0.7413 74.13%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8313 83.13%
CYP3A4 inhibition + 0.6530 65.30%
CYP2C9 inhibition - 0.8741 87.41%
CYP2C19 inhibition - 0.5753 57.53%
CYP2D6 inhibition - 0.8373 83.73%
CYP1A2 inhibition - 0.9325 93.25%
CYP2C8 inhibition + 0.7064 70.64%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6368 63.68%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7984 79.84%
Skin corrosion - 0.8951 89.51%
Ames mutagenesis - 0.6878 68.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.6032 60.32%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.7663 76.63%
Acute Oral Toxicity (c) III 0.6647 66.47%
Estrogen receptor binding - 0.5828 58.28%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.7910 79.10%
Glucocorticoid receptor binding + 0.8376 83.76%
Aromatase binding + 0.8133 81.33%
PPAR gamma + 0.7962 79.62%
Honey bee toxicity - 0.7469 74.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity - 0.3892 38.92%

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 99.98% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.03% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.60% 98.33%
CHEMBL220 P22303 Acetylcholinesterase 98.58% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.16% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.62% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 97.44% 90.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.29% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.90% 91.11%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 94.71% 98.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.68% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 94.62% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 94.02% 96.03%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 93.76% 98.94%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.24% 93.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.90% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL2514 O95665 Neurotensin receptor 2 92.83% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 92.09% 95.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.90% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.70% 91.19%
CHEMBL230 P35354 Cyclooxygenase-2 90.78% 89.63%
CHEMBL1873 P00750 Tissue-type plasminogen activator 90.10% 93.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.04% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.95% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.24% 96.47%
CHEMBL4801 P29466 Caspase-1 88.17% 96.85%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 87.68% 97.50%
CHEMBL2073 P07947 Tyrosine-protein kinase YES 87.23% 83.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 86.19% 88.42%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 85.94% 97.43%
CHEMBL5028 O14672 ADAM10 85.63% 97.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.19% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 85.02% 97.23%
CHEMBL2535 P11166 Glucose transporter 84.75% 98.75%
CHEMBL1841 P06241 Tyrosine-protein kinase FYN 84.60% 81.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 84.19% 95.38%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.85% 96.67%
CHEMBL2664 P23526 Adenosylhomocysteinase 83.79% 86.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.66% 90.71%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.49% 94.66%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.40% 97.21%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 82.86% 89.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.22% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.85% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.55% 95.50%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 80.78% 96.67%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.61% 83.10%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.50% 97.50%
CHEMBL4123 P30989 Neurotensin receptor 1 80.47% 96.67%

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 163106392
LOTUS LTS0200749
wikiData Q105302810