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Laxaphycin B4

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 2fd7d46a-dde0-4509-8c5c-15a82509209d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,6R,9S,12S,15R,18S,21R,24S,28R,31S,34R,37S,39R)-6-[(1R)-2-amino-1-hydroxy-2-oxoethyl]-9-[(2S)-butan-2-yl]-28-heptyl-39-hydroxy-3,31-bis[(1R)-1-hydroxyethyl]-18-(2-hydroxyethyl)-15,21-bis[(1S)-1-hydroxy-2-methylpropyl]-10-methyl-34-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,30,33,36-dodecaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29,32,35-dodecazabicyclo[35.3.0]tetracontan-12-yl]propanamide
SMILES (Canonical) CCCCCCCC1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC(C)C)O)C(C)O)C(C(=O)N)O)C(C)CC)C)CCC(=O)N)C(C(C)C)O)CCO)C(C(C)C)O)C(C)C
SMILES (Isomeric) CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC(C)C)O)[C@@H](C)O)[C@H](C(=O)N)O)[C@@H](C)CC)C)CCC(=O)N)[C@H](C(C)C)O)CCO)[C@H](C(C)C)O)C(C)C
InChI InChI=1S/C66H116N14O21/c1-15-17-18-19-20-21-37-27-44(86)73-45(31(5)6)59(94)77-49(53(88)33(9)10)61(96)70-39(24-25-81)56(91)76-48(52(87)32(7)8)62(97)71-40(22-23-43(67)85)65(100)79(14)51(34(11)16-2)64(99)78-50(54(89)55(68)90)63(98)75-47(36(13)83)66(101)80-29-38(84)28-42(80)58(93)72-41(26-30(3)4)57(92)74-46(35(12)82)60(95)69-37/h30-42,45-54,81-84,87-89H,15-29H2,1-14H3,(H2,67,85)(H2,68,90)(H,69,95)(H,70,96)(H,71,97)(H,72,93)(H,73,86)(H,74,92)(H,75,98)(H,76,91)(H,77,94)(H,78,99)/t34-,35+,36+,37+,38+,39-,40-,41+,42-,45-,46-,47-,48+,49+,50+,51-,52-,53-,54+/m0/s1
InChI Key NNKYQEVQQULDSP-VUOJQXDJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C66H116N14O21
Molecular Weight 1441.70 g/mol
Exact Mass 1440.84394676 g/mol
Topological Polar Surface Area (TPSA) 559.00 Ų
XlogP 1.40

Synonyms

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CHEMBL4224851
DTXSID601046914

2D Structure

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2D Structure of Laxaphycin B4

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.60% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 98.55% 97.29%
CHEMBL299 P17252 Protein kinase C alpha 98.44% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.26% 97.25%
CHEMBL2996 Q05655 Protein kinase C delta 97.72% 97.79%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.28% 91.81%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.30% 90.24%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 96.20% 95.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.67% 90.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.64% 92.86%
CHEMBL1937 Q92769 Histone deacetylase 2 95.35% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.00% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.91% 99.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 94.90% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.78% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.33% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.81% 82.69%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.13% 90.71%
CHEMBL2443 P49862 Kallikrein 7 92.02% 94.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.90% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.56% 96.47%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.68% 82.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.39% 95.50%
CHEMBL1949 P62937 Cyclophilin A 89.04% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.29% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.91% 93.00%
CHEMBL3045 P05771 Protein kinase C beta 87.60% 97.63%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 87.39% 80.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.94% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.59% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.50% 95.71%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 86.36% 94.55%
CHEMBL228 P31645 Serotonin transporter 86.23% 95.51%
CHEMBL2885 P07451 Carbonic anhydrase III 85.97% 87.45%
CHEMBL4071 P08311 Cathepsin G 84.82% 94.64%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 84.01% 98.46%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.99% 88.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.59% 94.66%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.08% 92.32%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.99% 97.14%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.91% 97.23%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.87% 96.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.57% 97.47%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.27% 91.11%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.26% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.25% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 80.95% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%

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 145970553
LOTUS LTS0070577
wikiData Q104203046