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3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide

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 4c451967-f99c-42e6-88cd-d1d2ba1cb81f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34-,36?,39-,40+,41?,42+,43+,44?,45+,46?,47?,50-,51+,52?/m1/s1
InChI Key ACFCYNJDAMJVRV-GIVJJNRASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C62H96N12O19
Molecular Weight 1313.50 g/mol
Exact Mass 1312.69146888 g/mol
Topological Polar Surface Area (TPSA) 467.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.80% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.63% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.19% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 98.08% 94.66%
CHEMBL1801 P00747 Plasminogen 97.99% 92.44%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 97.41% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.05% 97.25%
CHEMBL3837 P07711 Cathepsin L 94.70% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 94.42% 95.93%
CHEMBL2443 P49862 Kallikrein 7 94.21% 94.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.51% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.40% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.32% 90.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.25% 91.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.42% 93.00%
CHEMBL1902 P62942 FK506-binding protein 1A 92.41% 97.05%
CHEMBL5203 P33316 dUTP pyrophosphatase 92.38% 99.18%
CHEMBL4208 P20618 Proteasome component C5 90.87% 90.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.78% 96.31%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.70% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.56% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.32% 97.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.09% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.33% 90.24%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 88.91% 90.95%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.53% 97.43%
CHEMBL4071 P08311 Cathepsin G 87.65% 94.64%
CHEMBL1907 P15144 Aminopeptidase N 85.99% 93.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.60% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.58% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.27% 90.08%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.74% 96.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.47% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.38% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 82.59% 86.92%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.58% 94.33%
CHEMBL255 P29275 Adenosine A2b receptor 81.19% 98.59%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.15% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.99% 89.00%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.92% 92.12%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 80.15% 99.09%

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 102482906
LOTUS LTS0067138
wikiData Q104909060