CNP0419331.0

1-[12-acetoxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate

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).
1.69
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1362.75475
Mol. Formula
C68H114O27

Representations

Molecular details

COCONUT id
CNP0419331.0
Name
-
IUPAC name
1-[12-acetoxy-14,17-dihydroxy-3-[4-hydroxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-5-[4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl 2-methylbutanoate
InChI
InChI=1S/C68H114O27/c1-16-31(2)63(75)87-37(8)67(76)21-22-68(77)41-18-17-39-23-40(19-20-65(39,10)42(41)24-49(66(67,68)11)88-38(9)70)89-50-25-43(71)58(32(3)82-50)91-51-26-44(78-12)59(33(4)83-51)92-52-27-45(79-13)60(34(5)84-52)93-53-28-46(80-14)61(35(6)85-53)94-54-29-47(81-15)62(36(7)86-54)95-64-57(74)56(73)55(72)48(30-69)90-64/h31-37,39-62,64,69,71-74,76-77H,16-30H2,1-15H3
InChIKey
VTUMMCRSKXWOFU-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9CC(OC)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)O9)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C
Murcko Framework
O1CCCCC1OC2COC(OC3COC(OC4COC(OC5COC(OC6COC(OC7CCC8C(CCC9C%10CCCC%10CCC89)C7)CC6)CC5)CC4)CC3)CC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

KNApSaCK

KNApSAcK-3D is a database that expands on the original KNApSAcK metabolite database by incorporating 3D structural information. The 3D structures were meticulously generated using computational methods, ensuring their accuracy and potential for further research. These structures provide a valuable resource for researchers to investigate potential interactions between metabolites and proteins, estimate biological activities, and potentially uncover novel insights in various fields of study. The database is accessible through the KNApSAcK Family website.

10.71606/coconut.cnpc0023

TCMDB-Taiwan (Traditional Chinese Medicine database)

TCM Database@Taiwan is a groundbreaking resource in the field of computer-aided drug design, focusing on traditional Chinese medicine. This free, web-based database addresses the previous lack of a comprehensive 3D small molecular structure database for TCM compounds. It contains a vast collection of pure compounds isolated from TCM ingredients, offering both 2D and 3D formats for download and virtual screening. The database features advanced search options, allowing users to query based on molecular properties, substructures, TCM ingredients, and classifications. Developed through extensive volunteer efforts over several years, TCM Database@Taiwan represents a significant step towards modernizing traditional Chinese medicine. It provides researchers worldwide with easy access to a wealth of TCM compound information, facilitating the discovery of novel lead compounds and advancing the integration of traditional Chinese medicine with modern pharmaceutical research methods. License: Traditional Chinese Medicine Database @ Taiwan Copyright © 2010 All Rights Reserved.

10.71606/coconut.cnpc0045

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 : C68H114O27
  • Mol. Weight 1362.75475
  • Total atom number : 209
  • Heavy atom number : 95
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 22
  • Minimal number of rings : 10
  • Formal Charge : 209
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.69
  • Alogp : 3.60
  • TopoPSA : 341.89
  • Fsp3 : 0.97
  • Hydrogen Bond Acceptor Count : 27
  • Hydrogen Bond Donor Count : 7
  • Lipinski Hydrogen Bond Acceptor Count : 27
  • Lipinski Hydrogen Bond Donor Count : 7
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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