CNP0411203.0

SMR000339645

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).
2.92
Annotation Level
★ ★ ☆ ☆ ☆
Mol. Weight
587.34582
Mol. Formula
C33H49NO8

Representations

Molecular details

COCONUT id
CNP0411203.0
Name
SMR000339645
IUPAC name
3',6',10,11b-tetramethyl-3-[4,5,6-trihydroxy-3-(hydroxymethyl)tetrahydropyran-2-yl]oxy-spiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-11-one
InChI
InChI=1S/C33H49NO8/c1-15-11-23-26(34-13-15)17(3)33(42-23)10-8-20-21-6-5-18-12-19(40-31-22(14-35)27(36)29(38)30(39)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3
InChIKey
WOWOEXHOMMENAS-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1=C2C(=O)C3C(CC=C4CC(OC5OC(O)C(O)C(O)C5CO)CCC43C)C2CCC12OC1CC(C)CNC1C2C
Murcko Framework
O1CCCCC1OC2CC3=CCC4C5C(=CC6(OC7CCCNC7C6)CC5)CC4C3CC2
Synonyms
  • UNM000000615501
  • MLS000766749
  • MLS003878457
  • CHEMBL1467178
  • HMS2753D23
  • MFCD02856300
  • AKOS001656376

Chemical classification

NP Classification

References

Citations

No citations

Collections

InterBioScreen Ltd

InterBioScreen Ltd's Natural Compound collection is globally recognized for its vast size, serving as a key resource for screening programs. Initially sourced from research institutes in the former Soviet Union, the NC collection has expanded to include natural products from Asia, Latin America, and Europe. The collection comprises a diverse range of compounds, including strictly natural compounds, derivatives, and mimetics. The majority of compounds originate from plants, with smaller percentages from microorganisms, marine species, and other sources. All compounds are rigorously analyzed to ensure high purity and structural accuracy. License: Chemical Vendor Catalogue (no direct license given)

10.71606/coconut.cnpc0022

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

Super Natural II

Super Natural II is a comprehensive natural product database that serves as a valuable resource for drug discovery and development. This updated version significantly expands upon its predecessor, offering a vast collection of natural compounds along with their structural and physicochemical properties. The database facilitates the exploration of topological pharmacophore patterns shared between natural products and commercial drugs, contributing to a deeper understanding of their potential therapeutic applications. Super Natural II provides users with advanced search capabilities, including template-based similarity searches and substructure queries. Additionally, it offers predicted toxicity information for many compounds and includes vendor details for easy sourcing. The database also integrates pathway information related to the synthesis and degradation of natural products, as well as insights into their mechanisms of action compared to structurally similar drugs and their target proteins. By consolidating this wealth of information into a freely accessible platform, Super Natural II addresses the challenges of scattered or restricted natural product data, supporting researchers in their quest for novel drug candidates inspired by nature. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0044

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C33H49NO8
  • Mol. Weight 587.34582
  • Total atom number : 91
  • Heavy atom number : 42
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 3
  • Minimal number of rings : 7
  • Formal Charge : 91
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.92
  • Alogp : 2.21
  • TopoPSA : 137.71
  • Fsp3 : 0.85
  • Hydrogen Bond Acceptor Count : 9
  • Hydrogen Bond Donor Count : 5
  • Lipinski Hydrogen Bond Acceptor Count : 9
  • Lipinski Hydrogen Bond Donor Count : 5
  • Lipinski RO5 Violations : 1
2D
SMR000339645
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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