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(6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(3R,4S)-4-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-aminopropanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-ormamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 9c2e50f8-35f7-4e96-83c9-073e02d701ee
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(3R,4S)-4-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-aminopropanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-formamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES (Canonical) CC(C(=O)NC(CCCN=C(N)N)C(CC(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(CC(=O)OCC1=C(N2C(C(C2=O)(NC=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)O)O)O)N
SMILES (Isomeric) C[C@@H](C(=O)N[C@H](CCCN=C(N)N)[C@H](CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)[C@@H](CC(=O)OCC1=C(N2[C@H]([C@@](C2=O)(NC=O)NC(=O)CCC[C@@H](C(=O)O)N)SC1)C(=O)O)O)O)N
InChI InChI=1S/C37H62N14O14S/c1-17(38)29(58)48-21(7-4-10-44-35(40)41)23(53)12-26(56)47-18(2)30(59)49-22(8-5-11-45-36(42)43)24(54)13-27(57)65-14-19-15-66-34-37(46-16-52,33(64)51(34)28(19)32(62)63)50-25(55)9-3-6-20(39)31(60)61/h16-18,20-24,34,53-54H,3-15,38-39H2,1-2H3,(H,46,52)(H,47,56)(H,48,58)(H,49,59)(H,50,55)(H,60,61)(H,62,63)(H4,40,41,44)(H4,42,43,45)/t17-,18-,20-,21+,22-,23-,24+,34-,37-/m0/s1
InChI Key GCPKIYOLMMZEDT-SXCIVQMSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H62N14O14S
Molecular Weight 959.00 g/mol
Exact Mass 958.42906388 g/mol
Topological Polar Surface Area (TPSA) 513.00 Ų
XlogP -11.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6S,7S)-7-[[(5S)-5-amino-5-carboxypentanoyl]amino]-3-[[(3R,4S)-4-[[(2S)-2-[[(3S,4R)-4-[[(2S)-2-aminopropanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]amino]propanoyl]amino]-7-(diaminomethylideneamino)-3-hydroxyheptanoyl]oxymethyl]-7-ormamido-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic 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 99.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.42% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.98% 91.11%
CHEMBL236 P41143 Delta opioid receptor 98.12% 99.35%
CHEMBL284 P27487 Dipeptidyl peptidase IV 98.12% 95.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.50% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 97.30% 93.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.47% 99.17%
CHEMBL299 P17252 Protein kinase C alpha 94.37% 98.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.15% 98.05%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.32% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.29% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.98% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.68% 93.56%
CHEMBL3891 P07384 Calpain 1 91.06% 93.04%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.36% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 89.72% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 89.71% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 89.44% 96.25%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.32% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.22% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 89.08% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.03% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.01% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.77% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.56% 97.21%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.30% 95.89%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 85.50% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.04% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 83.99% 89.63%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.37% 92.32%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 83.36% 81.58%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.54% 95.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.44% 89.50%
CHEMBL3776 Q14790 Caspase-8 81.79% 97.06%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.74% 92.29%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.51% 85.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.75% 98.33%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.36% 95.58%
CHEMBL222 P23975 Norepinephrine transporter 80.29% 96.06%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.06% 94.33%

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 139589024
LOTUS LTS0130926
wikiData Q105006396