CNP0298787.0

[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[[4-[[1-[2-[4-[4-[(4-amino-4-imino-butyl)carbamoyl]thiazol-2-yl]-4,5-dihydrothiazol-2-yl]ethylcarbamoyl]-2-hydroxy-2-methyl-propyl]amino]-2-hydroxy-1-(2-hydroxyethyl)-3-methyl-4-oxo-butyl]amino]-1-(1H-imidazol-5-yl)-3-oxo-propoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] carbamate

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).
0.68
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1425.57653
Mol. Formula
C56H87N19O21S2

Representations

Molecular details

COCONUT id
CNP0298787.0
Name
-
IUPAC name
[2-[2-[2-[[6-amino-2-[3-amino-1-[(2,3-diamino-3-oxo-propyl)amino]-3-oxo-propyl]-5-methyl-pyrimidine-4-carbonyl]amino]-3-[[4-[[1-[2-[4-[4-[(4-amino-4-imino-butyl)carbamoyl]thiazol-2-yl]-4,5-dihydrothiazol-2-yl]ethylcarbamoyl]-2-hydroxy-2-methyl-propyl]amino]-2-hydroxy-1-(2-hydroxyethyl)-3-methyl-4-oxo-butyl]amino]-1-(1H-imidazol-5-yl)-3-oxo-propoxy]-4,5-dihydroxy-6-methyl-tetrahydropyran-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl] carbamate
InChI
InChI=1S/C56H87N19O21S2/c1-20-33(72-46(75-44(20)61)25(13-31(60)78)67-14-23(57)45(62)84)49(87)73-34(40(26-15-64-19-68-26)94-54-42(38(82)36(80)22(3)92-54)95-53-39(83)41(96-55(63)90)37(81)29(16-77)93-53)50(88)70-24(9-12-76)35(79)21(2)47(85)74-43(56(4,5)91)51(89)66-11-8-32-69-28(18-97-32)52-71-27(17-98-52)48(86)65-10-6-7-30(58)59/h15,17,19,21-25,28-29,34-43,53-54,67,76-77,79-83,91H,6-14,16,18,57H2,1-5H3,(H3,58,59)(H2,60,78)(H2,62,84)(H2,63,90)(H,64,68)(H,65,86)(H,66,89)(H,70,88)(H,73,87)(H,74,85)(H2,61,72,75)
InChIKey
VKXITWXHHLENIJ-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1=C(N)N=C(C(CC(N)=O)NCC(N)C(N)=O)N=C1C(=O)NC(C(=O)NC(CCO)C(O)C(C)C(=O)NC(C(=O)NCCC1=NC(C2=NC(C(=O)NCCCC(=N)N)=CS2)CS1)C(C)(C)O)C(OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)C1=CN=CN1
Murcko Framework
n1cnc(cc1)CNC(CNCCCCNCCNCCC2=NC(c3nccs3)CS2)C(OC4OCCCC4OC5OCCCC5)C=6[N]C=NC6

Chemical classification

NP Classification

References

Citations

No citations

Collections

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

ChemSpider NPs

ChemSpider is a free, online chemical database offering access to physical and chemical properties, molecular structure, spectral data, synthetic methods, safety information, and nomenclature for almost 25 million unique chemical compounds sourced and linked to almost 400 separate data sources on the Web.

10.71606/coconut.cnpc0010

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C56H87N19O21S2
  • Mol. Weight 1425.57653
  • Total atom number : 185
  • Heavy atom number : 98
  • Aromatic Ring Count : 3
  • Rotatable Bond count : 36
  • Minimal number of rings : 6
  • Formal Charge : 185
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 0.68
  • Alogp : -7.56
  • TopoPSA : 676.41
  • Fsp3 : 0.64
  • Hydrogen Bond Acceptor Count : 32
  • Hydrogen Bond Donor Count : 22
  • Lipinski Hydrogen Bond Acceptor Count : 32
  • Lipinski Hydrogen Bond Donor Count : 22
  • Lipinski RO5 Violations : 3

Contributors

1
COCONUT Curator
Report this compound
Request changes to this page

This website requires cookies, and the limited processing of your personal data in order to function. By using the site you are agreeing to this as outlined in our Privacy Notice and Terms of Use.