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Acyclolaxaphycin B3

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 bc0598d6-b30b-4cb3-a1c4-31d90854979a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2R,3S)-2-[[(2S)-2-[[(3R)-3-[[(2S,3R)-2-[[(2R)-2-[[(2S,4R)-1-[(2S,3R)-2-[[(2R,3R)-4-amino-2-[[(2S,3S)-2-[[(2S)-5-amino-2-[[(2R,3S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxy-4-methylpentanoyl]amino]-5-oxopentanoyl]-methylamino]-3-methylpentanoyl]amino]-3-hydroxy-4-oxobutanoyl]amino]-3-hydroxybutanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]decanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-4-methylpentanoic acid
SMILES (Canonical) CCCCCCCC(CC(=O)NC(C(C)C)C(=O)NC(C(C(C)C)O)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C1CC(CN1C(=O)C(C(C)O)NC(=O)C(C(C(=O)N)O)NC(=O)C(C(C)CC)N(C)C(=O)C(CCC(=O)N)NC(=O)C(C(C(C)C)O)NC(=O)C(C)N)C
SMILES (Isomeric) CCCCCCC[C@H](CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@H](C(C)C)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]([C@H](C(=O)N)O)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C(C)C)O)NC(=O)[C@H](C)N)C
InChI InChI=1S/C66H118N14O20/c1-17-19-20-21-22-23-39(28-44(84)73-45(31(5)6)59(92)78-50(66(99)100)53(86)33(9)10)70-60(93)46(37(14)81)74-57(90)41(26-30(3)4)72-58(91)42-27-34(11)29-80(42)65(98)47(38(15)82)75-62(95)49(54(87)55(69)88)77-63(96)51(35(12)18-2)79(16)64(97)40(24-25-43(68)83)71-61(94)48(52(85)32(7)8)76-56(89)36(13)67/h30-42,45-54,81-82,85-87H,17-29,67H2,1-16H3,(H2,68,83)(H2,69,88)(H,70,93)(H,71,94)(H,72,91)(H,73,84)(H,74,90)(H,75,95)(H,76,89)(H,77,96)(H,78,92)(H,99,100)/t34-,35+,36+,37-,38-,39-,40+,41-,42+,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-/m1/s1
InChI Key SDKDQGYLPSSDTQ-HRJBWAHDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C66H118N14O20
Molecular Weight 1427.70 g/mol
Exact Mass 1426.86468221 g/mol
Topological Polar Surface Area (TPSA) 553.00 Ų
XlogP -2.00

Synonyms

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DTXSID201334131

2D Structure

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2D Structure of Acyclolaxaphycin B3

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
CHEMBL3837 P07711 Cathepsin L 99.96% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.81% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.32% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 98.93% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.83% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 98.56% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.50% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 98.33% 97.21%
CHEMBL237 P41145 Kappa opioid receptor 97.96% 98.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.65% 99.17%
CHEMBL4801 P29466 Caspase-1 97.61% 96.85%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 97.55% 98.94%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.47% 98.33%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 96.76% 91.81%
CHEMBL3776 Q14790 Caspase-8 96.69% 97.06%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.47% 93.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 96.42% 96.95%
CHEMBL299 P17252 Protein kinase C alpha 96.15% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.91% 96.47%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 95.27% 88.42%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 95.26% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.49% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 94.22% 100.00%
CHEMBL4123 P30989 Neurotensin receptor 1 93.90% 96.67%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.72% 92.86%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.43% 98.05%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 93.34% 92.38%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.25% 95.17%
CHEMBL236 P41143 Delta opioid receptor 92.83% 99.35%
CHEMBL340 P08684 Cytochrome P450 3A4 92.65% 91.19%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.38% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.21% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.72% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 91.64% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.21% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.59% 93.10%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.29% 95.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.07% 90.24%
CHEMBL3176 O43603 Galanin receptor 2 88.97% 98.89%
CHEMBL4625 Q07817 Apoptosis regulator Bcl-X 88.33% 99.77%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 88.30% 98.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 88.16% 97.86%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.60% 92.29%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 87.39% 95.20%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.37% 97.64%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.98% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.83% 97.25%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.72% 94.66%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.30% 90.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.45% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.39% 96.90%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.37% 96.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.36% 92.32%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 84.94% 96.25%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 84.59% 95.52%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.34% 89.50%
CHEMBL3629 P68400 Casein kinase II alpha 84.27% 98.89%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.24% 92.08%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.88% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.70% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 83.52% 90.20%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 83.26% 97.15%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.93% 94.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.59% 97.23%
CHEMBL238 Q01959 Dopamine transporter 82.53% 95.88%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 82.19% 97.43%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 82.10% 95.42%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.03% 97.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.83% 96.37%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.51% 95.56%
CHEMBL228 P31645 Serotonin transporter 81.49% 95.51%
CHEMBL5028 O14672 ADAM10 81.46% 97.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.31% 91.11%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 80.63% 96.11%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 80.54% 90.24%
CHEMBL3018 Q9Y5Y6 Matriptase 80.51% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.43% 99.23%

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 155802324
LOTUS LTS0150349
wikiData Q104203044