CNP0340339.0

[3-hydroxy-6-[[9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyl-tetrahydropyran-2-yl)oxyamino]-3-[4-methoxy-5-(methylamino)tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate

Created on · Last update on

NPLikeness
NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
1.32
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
1296.3834
Mol. Formula
C57H76N4O22S4

Representations

Molecular details

COCONUT id
CNP0340339.0
Name
-
IUPAC name
[3-hydroxy-6-[[9-hydroxy-2-[4-hydroxy-5-[(4-hydroxy-6-methyl-5-methylsulfanyl-tetrahydropyran-2-yl)oxyamino]-3-[4-methoxy-5-(methylamino)tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-10-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyl-tetrahydropyran-4-yl] 4,5-dimethoxy-2-(2-methoxyprop-2-enoylamino)benzoate
InChI
InChI=1S/C57H76N4O22S4/c1-27-45(61-83-43-23-35(62)51(84-11)29(3)77-43)48(64)50(81-41-24-37(71-7)34(58-5)26-75-41)55(78-27)80-36-17-15-13-14-16-19-57(69)32(18-20-86-87-85-12)44(36)46(60-56(68)74-10)49(65)52(57)82-42-25-40(47(63)28(2)76-42)79-54(67)31-21-38(72-8)39(73-9)22-33(31)59-53(66)30(4)70-6/h13-14,18,21-22,27-29,34-37,40-43,45,47-48,50-52,55,58,61-64,69H,4,20,23-26H2,1-3,5-12H3,(H,59,66)(H,60,68)
InChIKey
KUWYWVUNFKWNCB-UHFFFAOYSA-N
Canonical SMILES (RDKit)
C=C(OC)C(=O)NC1=CC(OC)=C(OC)C=C1C(=O)OC1CC(OC2C(=O)C(NC(=O)OC)=C3C(=CCSSSC)C2(O)C#CC=CC#CC3OC2OC(C)C(NOC3CC(O)C(SC)C(C)O3)C(O)C2OC2CC(OC)C(NC)CO2)OC(C)C1O
Murcko Framework
C1#CC(OC2OCC(NOC3OCCCC3)CC2OC4OCCCC4)C5=CCC(OC6OCCC(OCc7ccccc7)C6)C(C#CC=C1)C5
Synonyms
  • Esperamicin A1

Chemical classification

NP Classification

References

Citations

No citations

Collections

NPEdia

RIKEN Natural Products Encyclopedia (RIKEN NPEdia) is a comprehensive natural products database developed as part of the RIKEN Natural Products Depository (RIKEN NPDepo) chemical resource bank. This database primarily catalogs secondary metabolites isolated from diverse organisms such as actinomycetes, fungi, and plants. Each entry in NPEdia provides detailed information including molecular structure, origin, and various properties of the compounds. The database offers functionality for searching compounds, registering new data, and facilitating a compound-order system. Future plans include integrating metabolites with metabolic pathway maps, protein-protein interaction maps, and chemical genomics maps. NPEdia aims to serve as a valuable resource for researchers across various fields, offering a user-friendly interface and comprehensive information. For the most up-to-date information and details about NPEdia, interested parties can visit the official website. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0033

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C57H76N4O22S4
  • Mol. Weight 1296.3834
  • Total atom number : 163
  • Heavy atom number : 87
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 24
  • Minimal number of rings : 7
  • Formal Charge : 163
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.32
  • Alogp : 2.64
  • TopoPSA : 326.54
  • Fsp3 : 0.61
  • Hydrogen Bond Acceptor Count : 28
  • Hydrogen Bond Donor Count : 8
  • Lipinski Hydrogen Bond Acceptor Count : 28
  • Lipinski Hydrogen Bond Donor Count : 8
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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