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(3S)-4-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1,4-dihydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-phenylpropan-2-yl]imino-4-methylpentan-2-yl]imino-4-iminobutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S,3S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-4-hydroxybutanoic acid

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 3ba20877-74dd-4d17-b1f0-1c7fda369f8f
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (3S)-4-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1,4-dihydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-phenylpropan-2-yl]imino-4-methylpentan-2-yl]imino-4-iminobutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S,3S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-4-hydroxybutanoic acid
SMILES (Canonical) CCC(C)C(C(=NC(CC(=O)O)C(=NC(C)C(=NC(C)C(=NC(CCCCN)C(=NC(CCCCN)C(=NC(CC1=CNC2=CC=CC=C21)C(=NC(CC(=N)O)C(=NC(C(C)C)C(=NC(CC(C)C)C(=NC(CCCCN)C(=NC(CC(=N)O)C(=NC(CC(C)C)C(=NC(CC3=CC=CC=C3)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C(C(C(C)C)N=C(CN)O)O
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=N[C@@H](CC(=O)O)C(=N[C@@H](C)C(=N[C@@H](C)C(=N[C@@H](CCCCN)C(=N[C@@H](CCCCN)C(=N[C@@H](CC1=CNC2=CC=CC=C21)C(=N[C@@H](CC(=N)O)C(=N[C@@H](C(C)C)C(=N[C@@H](CC(C)C)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(=N)O)C(=N[C@@H](CC(C)C)C(=N[C@@H](CC3=CC=CC=C3)C(=N)O)O)O)O)O)O)O)O)O)O)O)O)O)O)N=C([C@H](C(C)C)N=C(CN)O)O
InChI InChI=1S/C86H139N23O20/c1-13-48(10)71(109-85(128)69(46(6)7)107-67(112)42-90)86(129)106-64(41-68(113)114)78(121)96-49(11)73(116)95-50(12)74(117)97-55(29-19-22-32-87)75(118)98-56(30-20-23-33-88)76(119)102-61(38-52-43-94-54-28-18-17-27-53(52)54)81(124)104-63(40-66(92)111)83(126)108-70(47(8)9)84(127)105-60(36-45(4)5)79(122)99-57(31-21-24-34-89)77(120)103-62(39-65(91)110)82(125)101-59(35-44(2)3)80(123)100-58(72(93)115)37-51-25-15-14-16-26-51/h14-18,25-28,43-50,55-64,69-71,94H,13,19-24,29-42,87-90H2,1-12H3,(H2,91,110)(H2,92,111)(H2,93,115)(H,95,116)(H,96,121)(H,97,117)(H,98,118)(H,99,122)(H,100,123)(H,101,125)(H,102,119)(H,103,120)(H,104,124)(H,105,127)(H,106,129)(H,107,112)(H,108,126)(H,109,128)(H,113,114)/t48-,49-,50-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1
InChI Key NMYWNRXIMLMQEQ-LNZTUMAESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C86H139N23O20
Molecular Weight 1815.20 g/mol
Exact Mass 1814.05667392 g/mol
Topological Polar Surface Area (TPSA) 778.00 Ų
XlogP 6.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S)-4-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-6-amino-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-1-[(2S)-6-amino-1-[(2S)-1,4-dihydroxy-1-[(2S)-1-hydroxy-1-[(2S)-1-hydroxy-1-imino-3-phenylpropan-2-yl]imino-4-methylpentan-2-yl]imino-4-iminobutan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxy-4-iminobutan-2-yl]imino-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxyhexan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-[[(2S,3S)-2-[[(2S)-2-[(2-amino-1-hydroxyethylidene)amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-4-hydroxybutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.29% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 96.82% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.43% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.63% 91.71%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.56% 94.08%
CHEMBL4581 P52732 Kinesin-like protein 1 91.92% 93.18%
CHEMBL2535 P11166 Glucose transporter 91.36% 98.75%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 90.71% 94.62%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.57% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.53% 96.47%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.55% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.41% 95.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.23% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 84.25% 100.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.09% 90.24%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.08% 96.37%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.19% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 80.06% 94.73%

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 163192163
LOTUS LTS0152759
wikiData Q105182017