CNP0353566.0

6-[5-hydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl)oxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxytetrahydropyran-2,3,4,5-tetrol

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).
2.56
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
886.45622
Mol. Formula
C44H70O18

Representations

Molecular details

COCONUT id
CNP0353566.0
Name
-
IUPAC name
6-[5-hydroxy-6-(hydroxymethyl)-2-(8-hydroxy-5',7,9,13-tetramethyl-spiro[5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-18-ene-6,2'-tetrahydropyran]-16-yl)oxy-4-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl]oxytetrahydropyran-2,3,4,5-tetrol
InChI
InChI=1S/C44H70O18/c1-18-8-13-43(55-17-18)20(3)44(54)27(62-43)15-25-23-7-6-21-14-22(9-11-41(21,4)24(23)10-12-42(25,44)5)57-40-36(60-39-34(52)31(49)32(50)37(53)61-39)35(29(47)26(16-45)58-40)59-38-33(51)30(48)28(46)19(2)56-38/h6,18-20,22-40,45-54H,7-17H2,1-5H3
InChIKey
OFNAYKGAZRKBJB-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C
Murcko Framework
O1CCCCC1OC2CCOC(OC3CC4=CCC5C(CCC6C7CC8(OCCCC8)OC7CC56)C4CC3)C2OC9OCCCC9

Chemical classification

NP Classification

References

Citations

No citations

Collections

NPCARE

NPCARE, is a comprehensive online database of natural products and fractional extracts with verified anticancer activities. It serves as a valuable resource for researchers exploring potential anticancer medicines derived from natural sources. The database encompasses compounds and extracts isolated from a diverse range of biological species, including plants, marine organisms, fungi, and bacteria. Each entry in NPCARE provides detailed information about the cancer type, biological source, cell lines used for testing, and associated target genes or proteins. The database has been expanded to include a wider variety of non-traditional biological resources, enhancing its utility for researchers. With its extensive collection of natural compounds and fractional extracts, NPCARE aims to facilitate the discovery and development of novel anticancer treatments derived from nature. License: No licensing information (Cite paper)

10.71606/coconut.cnpc0032

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 : C44H70O18
  • Mol. Weight 886.45622
  • Total atom number : 132
  • Heavy atom number : 62
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 7
  • Minimal number of rings : 9
  • Formal Charge : 132
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.56
  • Alogp : -0.71
  • TopoPSA : 276.14
  • Fsp3 : 0.96
  • Hydrogen Bond Acceptor Count : 18
  • Hydrogen Bond Donor Count : 10
  • Lipinski Hydrogen Bond Acceptor Count : 18
  • Lipinski Hydrogen Bond Donor Count : 10
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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