CNP0402894.2

(1S,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol

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).
1.89
Annotation Level
★ ★ ★ ☆ ☆
Mol. Weight
608.28864
Mol. Formula
C37H40N2O6

Organisms (8)

Representations

Molecular details

COCONUT id
CNP0402894.2
Name
(1S,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol
IUPAC name
(1S,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24(32),25,27(31),35-dodecaen-9-ol
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-32(41-3)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-31-18-23(8-11-30(31)40)17-29-35-25(13-15-39(29)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
InChIKey
DFOCUWZXJBAUSQ-VMPREFPWSA-N
Canonical SMILES (RDKit)
COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(O)C(=C1)OC1=CC=C(C=C1)C[C@@H]3N(C)CC2)N(C)CC4
Murcko Framework
O1c2ccc(cc2)CC3NCCc4ccc(Oc5cccc6c5C(NCC6)Cc7cccc1c7)cc43
Synonyms
  • SCHEMBL19348854
  • Penduline

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

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

NPACT

The Naturally Occurring Plant-based Anti-cancer Compound-Activity-Target database (NPACT) is a comprehensive resource for biomedical researchers and pharmaceutical companies interested in plant-derived molecules for drug development. This centralized database, accessible at crdd.osdd.net/raghava/npact/, compiles information on experimentally validated plant-based compounds with anti-cancer properties. NPACT offers detailed records for each compound, including structural data, curated experimental results from both in vitro and in vivo studies, and references for further investigation. The database provides a wealth of information on the compounds' properties, their effects on various cancer types and cell lines, identified protein targets, and commercial availability. To enhance its utility, NPACT features user-friendly browsing and querying options, as well as an online similarity tool. The database is also interconnected with other relevant resources in the field, facilitating broader access to related information and supporting comprehensive research in plant-derived anti-cancer compounds. License: No Licensing information (Cite paper)

10.71606/coconut.cnpc0029

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 : C37H40N2O6
  • Mol. Weight 608.28864
  • Total atom number : 85
  • Heavy atom number : 45
  • Aromatic Ring Count : 4
  • Rotatable Bond count : 3
  • Minimal number of rings : 8
  • Formal Charge : 85
  • Contains Sugar : False
  • Contains Ring Sugars : False
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 1.89
  • Alogp : 6.86
  • TopoPSA : 72.86
  • Fsp3 : 0.35
  • Hydrogen Bond Acceptor Count : 8
  • Hydrogen Bond Donor Count : 1
  • Lipinski Hydrogen Bond Acceptor Count : 8
  • Lipinski Hydrogen Bond Donor Count : 1
  • Lipinski RO5 Violations : 2
2D
(1S,14S)-20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-3,5,8(34),9,11,18(33),19,21,24,26,31,35-dodecaen-9-ol
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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