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[(2R,3S,4R,5R,6R)-5-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-3-yl] carbamate

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 6db04ae6-2dc2-4c03-b5a3-fd8a03e79431
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name [(2R,3S,4R,5R,6R)-5-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-3-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H106N20O14/c56-15-1-8-31(57)22-40(78)65-16-2-9-32(58)23-41(79)66-17-3-10-33(59)24-42(80)67-18-4-11-34(60)25-43(81)68-19-5-12-35(61)26-44(82)69-20-6-13-36(62)27-45(83)70-21-7-14-37(63)28-46(84)72-49-50(85)51(89-54(64)87)39(30-76)88-53(49)75-55-73-47-38(77)29-71-52(86)48(47)74-55/h31-39,47-51,53,76-77,85H,1-30,56-63H2,(H2,64,87)(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,82)(H,70,83)(H,71,86)(H,72,84)(H2,73,74,75)/t31?,32?,33?,34?,35?,36?,37?,38?,39-,47?,48?,49-,50-,51-,53-/m1/s1
InChI Key OFNVPHUSCATNMB-KBFVWTMWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C55H106N20O14
Molecular Weight 1271.60 g/mol
Exact Mass 1270.81973814 g/mol
Topological Polar Surface Area (TPSA) 600.00 Ų
XlogP -10.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4R,5R,6R)-5-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-[[3-amino-6-(3,6-diaminohexanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-4-hydroxy-2-(hydroxymethyl)-6-[(7-hydroxy-4-oxo-1,3a,5,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-yl)amino]oxan-3-yl] carbamate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.50% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.24% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.77% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.84% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.18% 96.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.92% 98.05%
CHEMBL2581 P07339 Cathepsin D 93.78% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.83% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL204 P00734 Thrombin 91.88% 96.01%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.15% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 89.96% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.76% 99.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 89.54% 98.33%
CHEMBL2514 O95665 Neurotensin receptor 2 88.68% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 88.41% 93.18%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.89% 85.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.58% 96.90%
CHEMBL3437 Q16853 Amine oxidase, copper containing 86.88% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.61% 94.33%
CHEMBL1628481 P35414 Apelin receptor 86.47% 97.89%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 86.46% 97.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.39% 95.50%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.02% 82.86%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 84.65% 95.20%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 84.42% 92.32%
CHEMBL3401 O75469 Pregnane X receptor 83.47% 94.73%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.42% 95.64%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.74% 95.71%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 82.43% 88.42%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.83% 96.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.75% 95.00%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.62% 96.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.68% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.43% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.37% 91.38%
CHEMBL226 P30542 Adenosine A1 receptor 80.34% 95.93%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

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 101967100
LOTUS LTS0074658
wikiData Q105191301