CNP0073979.0

3-[31-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxo-pentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione

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).
1.14
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1342.88531
Mol. Formula
C71H126N2O21

Representations

Molecular details

COCONUT id
CNP0073979.0
Name
-
IUPAC name
3-[31-(4-amino-3,5-dihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-1,5,7,11,13,17,19,26,27,29,35,37,41,43-tetradecahydroxy-2,10,12,18,20,22,24,32,40,42,44-undecamethyl-23-oxo-pentatetraconta-2,20,24-trienylidene]-1-methyl-5-(2-methylpropylidene)pyrrolidine-2,4-dione
InChI
InChI=1S/C71H126N2O21/c1-35(2)28-53-68(90)59(70(92)73(53)16)66(88)40(8)23-27-51(77)32-49(75)25-21-38(6)63(85)44(12)54(79)18-17-19-55(80)45(13)65(87)42(10)29-41(9)62(84)43(11)30-56(81)57(82)33-52(78)34-58(94-71-69(91)60(72)67(89)47(15)93-71)37(5)20-24-48(74)31-50(76)26-22-39(7)64(86)46(14)61(83)36(3)4/h23,28-30,35-39,41,44-52,54-58,60-61,63-65,67,69,71,74-83,85-89,91H,17-22,24-27,31-34,72H2,1-16H3
InChIKey
WCDOBTPUEHJQDH-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC(=CC(O)C(O)CC(O)CC(OC1OC(C)C(O)C(N)C1O)C(C)CCC(O)CC(O)CCC(C)C(O)C(C)C(O)C(C)C)C(=O)C(C)C=C(C)C(O)C(C)C(O)CCCC(O)C(C)C(O)C(C)CCC(O)CC(O)CC=C(C)C(O)=C1C(=O)C(=CC(C)C)N(C)C1=O
Murcko Framework
O(CCCCCCC=CCCC=CCCCCCCCCCCCCCCCCC=CC=C1CNCC1)C2OCCCC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

NPAtlas

The Natural Products Atlas (www.npatlas.org) is an open-access database of microbial natural product structures. It addresses the lack of a comprehensive, freely available resource for these compounds, which has hindered the development of new technologies in natural products science. The database was created through manual curation and automated data mining of scientific literature and patents, overcoming challenges such as non-standardized formats and non-digitized texts. It provides referenced data on structures, names, source organisms, isolation references, total syntheses, and structural reassignments. The accompanying web portal offers interactive tools for searching, visualizing chemical space, and exploring discovery timelines. Developed under FAIR principles, the Natural Products Atlas integrates with other databases like MIBiG and GNPS. As a community-supported resource, it aims to accelerate natural products discovery and structural characterization processes.

10.71606/coconut.cnpc0031

StreptomeDB

StreptomeDB is a pioneering online database that facilitates interactive phylogenetic exploration of streptomycetes and their natural products (NPs). As the first and only public resource of its kind, it serves as a vital tool in the quest for novel antimicrobials to combat the growing threat of antimicrobial resistance. The database focuses on NPs isolated from or mutasynthesized by streptomycetes, soil bacteria that have been the source of many existing antibiotics. In its third release, StreptomeDB has undergone significant enhancements, particularly in terms of data content. The database now includes a wealth of newly annotated NPs, curated from recent scientific literature. To improve its utility and integration with other resources, entries in StreptomeDB have been linked to various spectral, biochemical, and chemical vendor databases, as well as a genome-based NP prediction server. Additionally, the database now provides predicted pharmacokinetic and toxicity profiles for the compounds. StreptomeDB's real-world applications in life sciences underscore its importance as a source of inspiration for the rational design of new antibiotics, potentially unlocking the vast, untapped reservoir of streptomycetes NPs. License: No license information (Cite Paper)

10.71606/coconut.cnpc0043

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C71H126N2O21
  • Mol. Weight 1342.88531
  • Total atom number : 220
  • Heavy atom number : 94
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 43
  • Minimal number of rings : 2
  • Formal Charge : 220
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.14
  • Alogp : 4.23
  • TopoPSA : 422.61
  • Fsp3 : 0.82
  • Hydrogen Bond Acceptor Count : 22
  • Hydrogen Bond Donor Count : 17
  • Lipinski Hydrogen Bond Acceptor Count : 22
  • Lipinski Hydrogen Bond Donor Count : 17
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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