CNP0164573.3

Kaempferol 3-rutinoside-4'-glucoside

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).
1.65
Annotation Level
★ ★ ★ ★ ★
Mol. Weight
756.21129
Mol. Formula
C33H40O20

Organisms (1)

Geolocations

  • Egypt

Representations

Molecular details

COCONUT id
CNP0164573.3
Name
Kaempferol 3-rutinoside-4'-glucoside
IUPAC name
5,7-dihydroxy-2-[4-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
InChI
InChI=1S/C33H40O20/c1-10-19(37)23(41)26(44)31(48-10)47-9-17-21(39)25(43)28(46)33(52-17)53-30-22(40)18-14(36)6-12(35)7-15(18)50-29(30)11-2-4-13(5-3-11)49-32-27(45)24(42)20(38)16(8-34)51-32/h2-7,10,16-17,19-21,23-28,31-39,41-46H,8-9H2,1H3/t10?,16?,17?,19-,20+,21+,23-,24?,25?,26?,27+,28?,31+,32+,33-/m0/s1
InChIKey
FYJOVKRHRUYSLY-UVBZURFESA-N
Canonical SMILES (RDKit)
CC1O[C@@H](OCC2O[C@@H](OC3=C(C4=CC=C(O[C@@H]5OC(CO)[C@@H](O)C(O)[C@H]5O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O
Murcko Framework
O1c2ccccc2CC(OC3OC(COC4OCCCC4)CCC3)=C1c5ccc(OC6OCCCC6)cc5
Synonyms
  • LMPK12111772
  • kaempferol 3-rutinoside-4’-glucoside

Chemical classification

NP Classification

References

Citations

A chemosystematic study of some geraniaceae

Nabiel A.M. Saleh, Zeinab A.R. El-karemy, Ragaa M.A. Mansour, Abdel-Aziz A. Fayed

DOI: 10.1016/0031-9422(83)80148-4

Lens.org

Collections

ANPDB

The African Natural Products Database (ANPDB) is a comprehensive collection of natural products extracted from African flora. This database combines information from various regions of Africa, currently including the Northern African Natural Products Database and the Eastern African Natural Products Database. ANPDB stands as the largest repository of natural products isolated from native African organisms, covering a wide range of sources including plants, microorganisms, animals, and marine life. The database provides detailed information on each compound, including names, molecular structures, source organisms, references, biological activities, and modes of action when available. Users can access ANPDB through various search options, such as compound names, chemical structures, organisms, or keywords. Additionally, the database offers region-specific data access and allows for downloading of chemical structures for virtual screening experiments. ANPDB serves as a valuable resource for researchers exploring the potential of African natural products in drug discovery and development, and it is freely accessible to the public. License: This database is freely accessible. Terms and rights are at the sole discretion of the prospective user, and as agreed with the scientific author(s) or publishing house.

10.71606/coconut.cnpc0057

NANPDB (Natural Products from Northern African Sources)

NANPDB, the Northern African Natural Products Database, is a comprehensive online repository of natural products sourced from Northern Africa. This extensive library encompasses compounds derived from plants, animals, fungi, and bacteria. The database was meticulously compiled by gathering information from a wide range of sources, including prominent natural product journals, local African publications, and doctoral theses found in university libraries. NANPDB covers an extensive period, showcasing the rich diversity of natural products in the region. The database primarily focuses on plant-derived compounds but also includes contributions from endophytes, animals (such as corals), fungi, and bacteria. To enhance its utility for researchers, NANPDB incorporates computed physicochemical properties for each compound, which are valuable for predicting drug metabolism and pharmacokinetics. This feature makes NANPDB an invaluable resource for scientists exploring potential new drugs and other applications of natural products from Northern Africa. License: This database is freely accessible. Terms and rights are at the sole discretion of the prospective user, and as agreed with the scientific author(s) or publishing house.

10.71606/coconut.cnpc0027

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

Parent (Without stereo definitions)

Molecular Properties

  • Mol. Formula : C33H40O20
  • Mol. Weight 756.21129
  • Total atom number : 93
  • Heavy atom number : 53
  • Aromatic Ring Count : 3
  • Rotatable Bond count : 9
  • Minimal number of rings : 6
  • Formal Charge : 93
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.65
  • Alogp : -3.92
  • TopoPSA : 328.35
  • Fsp3 : 0.55
  • Hydrogen Bond Acceptor Count : 20
  • Hydrogen Bond Donor Count : 12
  • Lipinski Hydrogen Bond Acceptor Count : 20
  • Lipinski Hydrogen Bond Donor Count : 12
  • Lipinski RO5 Violations : 3

Contributors

1
COCONUT Curator
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