CNP0357433.0

[1-[3-[4-[4-[4-(4,5-dihydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-5-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]-2-(2-methylpentanoyloxy)propyl]-7-methoxy-6-methyl-nonyl] 2-methylpentanoate

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).
1.10
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1014.61272
Mol. Formula
C53H90O18

Representations

Molecular details

COCONUT id
CNP0357433.0
Name
-
IUPAC name
[1-[3-[4-[4-[4-(4,5-dihydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl)oxy-5-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-5-hydroxy-3-methoxy-6-methyl-tetrahydropyran-2-yl]oxyphenyl]-2-(2-methylpentanoyloxy)propyl]-7-methoxy-6-methyl-nonyl] 2-methylpentanoate
InChI
InChI=1S/C53H90O18/c1-14-19-30(5)49(58)67-37(22-18-17-21-29(4)39(16-3)60-10)28-38(68-50(59)31(6)20-15-2)27-35-23-25-36(26-24-35)69-52-47(62-12)44(41(55)33(8)65-52)71-53-48(63-13)45(42(56)34(9)66-53)70-51-46(61-11)43(57)40(54)32(7)64-51/h23-26,29-34,37-48,51-57H,14-22,27-28H2,1-13H3
InChIKey
NHXHDQFTVZUNTA-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCCC(C)C(=O)OC(CCCCC(C)C(CC)OC)CC(CC1=CC=C(OC2OC(C)C(O)C(OC3OC(C)C(O)C(OC4OC(C)C(O)C(O)C4OC)C3OC)C2OC)C=C1)OC(=O)C(C)CCC
Murcko Framework
O(c1ccccc1)C2OCCC(OC3OCCC(OC4OCCCC4)C3)C2

Chemical classification

NP Classification

References

Citations

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NPAtlas

The Natural Products Atlas (www.npatlas.org) is an open-access database of microbial natural product structures. It addresses the lack of a comprehensive, freely available resource for these compounds, which has hindered the development of new technologies in natural products science. The database was created through manual curation and automated data mining of scientific literature and patents, overcoming challenges such as non-standardized formats and non-digitized texts. It provides referenced data on structures, names, source organisms, isolation references, total syntheses, and structural reassignments. The accompanying web portal offers interactive tools for searching, visualizing chemical space, and exploring discovery timelines. Developed under FAIR principles, the Natural Products Atlas integrates with other databases like MIBiG and GNPS. As a community-supported resource, it aims to accelerate natural products discovery and structural characterization processes.

10.71606/coconut.cnpc0031

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C53H90O18
  • Mol. Weight 1014.61272
  • Total atom number : 161
  • Heavy atom number : 71
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 29
  • Minimal number of rings : 4
  • Formal Charge : 161
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.10
  • Alogp : 5.81
  • TopoPSA : 225.82
  • Fsp3 : 0.85
  • Hydrogen Bond Acceptor Count : 18
  • Hydrogen Bond Donor Count : 4
  • Lipinski Hydrogen Bond Acceptor Count : 18
  • Lipinski Hydrogen Bond Donor Count : 4
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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