CNP0003667.1

Quercetin 3-O-xylosyl-rutinoside

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).
1.99
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
742.19564
Mol. Formula
C32H38O20

Organisms (1)

Representations

Molecular details

COCONUT id
CNP0003667.1
Name
Quercetin 3-O-xylosyl-rutinoside
IUPAC name
3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6S)-4-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
InChI
InChI=1S/C32H38O20/c1-9-19(38)28(51-31-24(43)20(39)16(7-33)49-31)26(45)30(47-9)46-8-17-21(40)23(42)25(44)32(50-17)52-29-22(41)18-14(37)5-11(34)6-15(18)48-27(29)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-26,28,30-40,42-45H,7-8H2,1H3/t9-,16+,17+,19-,20-,21+,23-,24+,25+,26+,28+,30+,31-,32-/m0/s1
InChIKey
OTJNWGOABNCTOZ-JKVIJXOGSA-N
Canonical SMILES (RDKit)
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O
Murcko Framework
O1c2ccccc2CC(OC3OC(COC4OCCC(OC5OCCC5)C4)CCC3)=C1c6ccccc6
Synonyms
  • Quercetin 3-O-xylosyl-rutinoside

Chemical classification

NP Classification

References

Citations

No citations

Collections

FooDB

FooDB is a resource for information on food constituents, chemistry and biology. It contains information on many constituents that give foods their flavour, color, taste, texture and aroma. FooDB is offered as a freely available resource. However, using and redistributing the data for commercial purposes requires permission from the authors and acknowledgment of the source.

10.71606/coconut.cnpc0015

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

Parent (Without stereo definitions)

Molecular Properties

  • Mol. Formula : C32H38O20
  • Mol. Weight 742.19564
  • Total atom number : 90
  • Heavy atom number : 52
  • Aromatic Ring Count : 3
  • Rotatable Bond count : 9
  • Minimal number of rings : 6
  • Formal Charge : 90
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.99
  • Alogp : -3.22
  • TopoPSA : 328.35
  • Fsp3 : 0.53
  • 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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