CNP0120983.0

2-[1-(3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-6-one

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).
2.87
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
604.32475
Mol. Formula
C33H48O10

Representations

Molecular details

COCONUT id
CNP0120983.0
Name
-
IUPAC name
2-[1-(3-hydroxy-13-methyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]-2,3-dihydropyran-6-one
InChI
InChI=1S/C33H48O10/c1-15-17(14-41-32-30(39)29(38)28(37)27(13-34)43-32)10-26(42-31(15)40)16(2)23-6-7-24-21-12-25(36)22-11-18(35)4-5-19(22)20(21)8-9-33(23,24)3/h16,18,20-21,23-24,26-30,32,34-35,37-39H,4-14H2,1-3H3
InChIKey
GCUKFNAJZUUBSQ-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1=C(COC2OC(CO)C(O)C(O)C2O)CC(C(C)C2CCC3C4CC(=O)C5=C(CCC(O)C5)C4CCC23C)OC1=O
Murcko Framework
O1CC=C(COC2OCCCC2)CC1CC3CCC4C5CCC6=C(CCCC6)C5CCC34

Chemical classification

NP Classification

References

Citations

No citations

Collections

ChEBI NPs

ChEBI is a constantly growing database and ontology of chemical entities of biological interest. It has been expanding steadily in content and has added new features, such as incorporating all user-requested compounds and emphasizing immunology, natural products, and metabolites in various species. Additional data types, including reference citations, species, and components for metabolites, have been incorporated.

10.71606/coconut.cnpc0008

CMAUP (cCollective molecular activities of useful plants)

CMAUP, the Collective Molecular Activities of Useful Plants database, provides comprehensive insights into the multi-target activities of diverse plant species. It details the collective landscapes of multiple targets, activity levels, and regulated biological pathways, processes, and diseases for over 5,000 plants. These landscapes are derived from extensive data on plant ingredients active against various targets. This freely accessible resource allows users to search and explore the complex interactions between plants and their biological effects, aiding mechanistic studies and expanding potential applications. License: If you use the database in your research, please cite: (https://bidd.group/CMAUP)

10.71606/coconut.cnpc0011

NPASS

The NPASS natural product activity and species source database has been updated with significant enhancements to support drug discovery, medicinal plant research, and microbial investigations. This update expands the database's coverage of natural products (NPs), their activities against specific targets, and their composition in various species. The database now includes new data on composition and concentration values of NPs in different species, as well as extended information on NP activities against various targets. NPASS has also broadened its species source data, incorporating new types such as co-cultured and engineered microbes. Additionally, the update introduces estimated activity profiles for NPs without experimental data, utilizing the Chemical Checker tool. To further aid researchers, the database now provides computed drug-likeness properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) information for all NPs. These comprehensive updates make NPASS an even more valuable resource for researchers in the fields of natural product discovery and medicinal research. The updated version of NPASS is freely accessible online, promoting open access to this crucial scientific data. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0030

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C33H48O10
  • Mol. Weight 604.32475
  • Total atom number : 91
  • Heavy atom number : 43
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 6
  • Minimal number of rings : 6
  • Formal Charge : 91
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.87
  • Alogp : 1.94
  • TopoPSA : 162.98
  • Fsp3 : 0.82
  • Hydrogen Bond Acceptor Count : 10
  • Hydrogen Bond Donor Count : 5
  • Lipinski Hydrogen Bond Acceptor Count : 10
  • Lipinski Hydrogen Bond Donor Count : 5
  • Lipinski RO5 Violations : 1
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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