CNP0249687.2

(2S,3R,4R)-2-ethyl-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-pentanoic acid

Created on 2024-05-17 07:25:09 · Last update on 2024-09-23 15:25:56

NPLikeness NP Likeness Score: The likelihood of the compound to be a natural product, ranges from -5 (less likely) to 5 (very likely).
Annotation Level
Mol. Weight Exact Isotopic Mass is calculated using RDKit - https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors.html: 684.44486
Mol. Formula: C37H64O11

Organisms (4)

Representations

Molecular details

COCONUT id

CNP0249687.2

Name

IUPAC name

(2S,3R,4R)-2-ethyl-4-[(2S,5R,7S,8R,9S)-2-[(2R,5S)-5-ethyl-5-[(2R,3S,5R)-5-[(2S,3S,5R,6R)-6-hydroxy-6-(hydroxymethyl)-3,5-dimethyl-tetrahydropyran-2-yl]-3-methyl-tetrahydrofuran-2-yl]tetrahydrofuran-2-yl]-7-hydroxy-2,8-dimethyl-1,10-dioxaspiro[4.5]decan-9-yl]-3-methoxy-pentanoic acid

InChI

InChI=1S/C37H64O11/c1-10-25(33(40)41)31(43-9)24(7)30-23(6)26(39)18-36(46-30)15-14-34(8,48-36)28-12-13-35(11-2,45-28)32-21(4)17-27(44-32)29-20(3)16-22(5)37(42,19-38)47-29/h20-32,38-39,42H,10-19H2,1-9H3,(H,40,41)/t20-,21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,34-,35-,36+,37-/m0/s1

InChIKey

CXDSHTJJHWKNRY-ZUWKCUFDSA-N

Canonical SMILES (RDKit)

CC[C@H](C(=O)O)[C@H](OC)[C@@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](CC)([C@@H]4O[C@@H]([C@H]5O[C@@](O)(CO)[C@H](C)C[C@@H]5C)C[C@@H]4C)O3)O2)C[C@H](O)[C@H]1C

Murcko Framework

O1CCCCC1C2OC(CC2)C3OC(CC3)C4OC5(OCCCC5)CC4

Chemical classification

Super class: Lipids and lipid-like molecules
Class: Fatty Acyls
Sub class: Fatty acids and conjugates
Direct parent: Heterocyclic fatty acids

NP Classification

Pathway: Polyketides
Super Class: Polyethers
Class: Polyether ionophores
Is glycoside: True

References

Citations

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Collections

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

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

Parent (Without stereo definitions)

Molecular Properties

Mol. Formula : C37H64O11
Mol. Weight
Exact Isotopic Mass is calculated using RDKit - https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors.html
684.44486
Total atom number : 112
Heavy atom number : 48
Aromatic Ring Count : 0
Rotatable Bond count : 11
Minimal number of rings : 5
Formal Charge : 112
Contains Sugar : False
Contains Ring Sugars : False
Contains Linear Sugars : False

Molecular Descriptors

NP-likeness scores : 2.34
Alogp : 4.66
TopoPSA : 153.37
Fsp3 : 0.97
Hydrogen Bond Acceptor Count : 10
Hydrogen Bond Donor Count : 4
Lipinski Hydrogen Bond Acceptor Count : 10
Lipinski Hydrogen Bond Donor Count : 4
Lipinski RO5 Violations : 1

Contributors

COCONUT Curator

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