CNP0095034.0

[20-amino-14-[[2-formyl-3-[1-hydroxy-3-(methylaminomethyl)cyclopentyl]phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-5-pentacyclo[23.3.1.1^{8,12}.0^{4,9}.0^{11,16}]triaconta-1(29),2,4,6,8,11,13,15,25,27-decaen-18-ynyl] acetate

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).
2.25
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
958.3888
Mol. Formula
C54H58N2O14

Representations

Molecular details

COCONUT id
CNP0095034.0
Name
-
IUPAC name
[20-amino-14-[[2-formyl-3-[1-hydroxy-3-(methylaminomethyl)cyclopentyl]phenyl]methyl]-13,23-dihydroxy-7-(hydroxymethyl)-10,30-dioxo-15-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-5-pentacyclo[23.3.1.1^{8,12}.0^{4,9}.0^{11,16}]triaconta-1(29),2,4,6,8,11,13,15,25,27-decaen-18-ynyl] acetate
InChI
InChI=1S/C54H58N2O14/c1-27-46(61)50(65)51(66)53(68-27)70-52-37-11-6-10-34(55)14-15-35(60)20-30-8-4-7-29(19-30)13-16-36-41(69-28(2)59)22-33(25-57)42-43(36)49(64)44(37)45(48(42)63)47(62)38(52)21-32-9-5-12-40(39(32)26-58)54(67)18-17-31(23-54)24-56-3/h4-5,7-9,12-13,16,19,22,26-27,31,34-35,46,50-51,53,56-57,60-62,65-67H,11,14-15,17-18,20-21,23-25,55H2,1-3H3
InChIKey
IJBDDSKVYYIQQU-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CNCC1CCC(O)(C2=CC=CC(CC3=C(O)C4=C5C(=O)C6=C(C4=O)C(CO)=CC(OC(C)=O)=C6C=CC4=CC(=CC=C4)CC(O)CCC(N)C#CCC5=C3OC3OC(C)C(O)C(O)C3O)=C2C=O)C1
Murcko Framework
C1#CCCCCCc2cccc(C=Cc3cccc4c3Cc5c(cc(c(OC6OCCCC6)c5C1)Cc7cccc(c7)C8CCCC8)C4)c2

Chemical classification

NP Classification

References

Citations

No citations

Collections

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

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

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C54H58N2O14
  • Mol. Weight 958.3888
  • Total atom number : 128
  • Heavy atom number : 70
  • Aromatic Ring Count : 4
  • Rotatable Bond count : 10
  • Minimal number of rings : 8
  • Formal Charge : 128
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.25
  • Alogp : 3.14
  • TopoPSA : 275.63
  • Fsp3 : 0.41
  • Hydrogen Bond Acceptor Count : 16
  • Hydrogen Bond Donor Count : 9
  • Lipinski Hydrogen Bond Acceptor Count : 16
  • Lipinski Hydrogen Bond Donor Count : 9
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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