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Saframycin Yd-2

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 b02a5637-335d-4d5d-b221-de2641f2578e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
IUPAC Name 2-amino-N-[[(1S,2S,10R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H31N5O7/c1-11-23(35)13-7-16-22-21-14(24(36)12(2)28(40-5)26(21)38)6-15(32(22)3)17(8-29)33(16)18(10-31-19(34)9-30)20(13)25(37)27(11)39-4/h15-18,22H,6-7,9-10,30H2,1-5H3,(H,31,34)/t15-,16+,17?,18+,22-/m1/s1
InChI Key DULAUWVTCHNVOZ-FSCDNRMKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C28H31N5O7
Molecular Weight 549.60 g/mol
Exact Mass 549.22234834 g/mol
Topological Polar Surface Area (TPSA) 172.00 Ų
XlogP -1.10

Synonyms

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98205-61-9
Saframycin Yd-2
2-amino-N-[[(1S,2S,10R,13R)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl]acetamide
DTXSID80913381
2-Amino-N-[(7-cyano-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-1,5,6,7,9,10,13,14,14a,15-decahydro-4H-6,15-epiminoisoquinolino[3,2-b][3]benzazocin-9-yl)methyl]ethanimidic acid
Acetamide, 2-amino-N-((7-cyano-1,5,6,7,9,10,13,14,14a,15-decahydro-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino(3,2-b)(3)benzazocin-9-yl)methyl)-, (6R-(6alpha,7beta,9alpha,14abeta,15alpha))-

2D Structure

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2D Structure of Saframycin Yd-2

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 98.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.27% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.08% 91.11%
CHEMBL2535 P11166 Glucose transporter 88.82% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.65% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.49% 95.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.47% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.13% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.91% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.72% 95.58%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.63% 96.25%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.13% 96.00%
CHEMBL5028 O14672 ADAM10 81.95% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.95% 94.00%

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 127106
LOTUS LTS0198186
wikiData Q82883969