CNP0357054.0

2-[(3,4-dihydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]-9-formyl-13-(2-hydroxy-1-methyl-ethyl)-5-methyl-tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid

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).
2.63
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
508.26723
Mol. Formula
C27H40O9

Representations

Molecular details

COCONUT id
CNP0357054.0
Name
-
IUPAC name
2-[(3,4-dihydroxy-5-methoxy-6-methyl-tetrahydropyran-2-yl)oxymethyl]-9-formyl-13-(2-hydroxy-1-methyl-ethyl)-5-methyl-tetracyclo[7.4.0.0^{2,11}.0^{4,8}]tridec-12-ene-1-carboxylic acid
InChI
InChI=1S/C27H40O9/c1-13-5-6-18-17(13)9-26(12-35-23-21(31)20(30)22(34-4)15(3)36-23)16-7-19(14(2)10-28)27(26,24(32)33)25(18,8-16)11-29/h7,11,13-18,20-23,28,30-31H,5-6,8-10,12H2,1-4H3,(H,32,33)
InChIKey
UQEYNRBTJQXZJF-UHFFFAOYSA-N
Canonical SMILES (RDKit)
COC1C(C)OC(OCC23CC4C(C)CCC4C4(C=O)CC2C=C(C(C)CO)C43C(=O)O)C(O)C1O
Murcko Framework
O1CCCCC1OCC23CC4CCCC4C5CC3C=CC52

Chemical classification

NP Classification

References

Citations

No 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 : C27H40O9
  • Mol. Weight 508.26723
  • Total atom number : 76
  • Heavy atom number : 36
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 8
  • Minimal number of rings : 5
  • Formal Charge : 76
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.63
  • Alogp : 1.38
  • TopoPSA : 142.75
  • Fsp3 : 0.85
  • Hydrogen Bond Acceptor Count : 8
  • Hydrogen Bond Donor Count : 4
  • Lipinski Hydrogen Bond Acceptor Count : 8
  • Lipinski Hydrogen Bond Donor Count : 4
  • Lipinski RO5 Violations : 1
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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