CNP0088030.0

12-[[2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl]methyl]-6-ethyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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).
2.29
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
1002.61405
Mol. Formula
C53H86N4O14

Representations

Molecular details

COCONUT id
CNP0088030.0
Name
12-[[2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl]methyl]-6-ethyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
IUPAC name
12-[[2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-5-oxo-pyrrolidin-3-yl]methyl]-6-ethyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxytetrahydropyran-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
InChI
InChI=1S/C53H86N4O14/c1-7-28-20-52(46(68)69)17-16-47(2,24-59)21-33(52)30-10-11-37-49(4,51(28,30)6)15-13-36-48(3,25-60)43(71-44-42(66)41(65)35(62)23-70-44)40(64)32(50(36,37)5)19-31-39(57-45(67)53(31,26-61)14-8-18-58)29(9-12-38(54)63)34-22-55-27-56-34/h10,22,27-29,31-33,35-44,58-66H,7-9,11-21,23-26,54H2,1-6H3,(H,55,56)(H,57,67)(H,68,69)
InChIKey
DJYPZEHOAQNYOP-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CCC1CC2(C(=O)O)CCC(C)(CO)CC2C2=CCC3C4(C)C(CC5C(C(CCC(N)O)C6=CNC=N6)NC(=O)C5(CO)CCCO)C(O)C(OC5OCC(O)C(O)C5O)C(C)(CO)C4CCC3(C)C21C
Murcko Framework
[N]1C=NC(=C1)CC2NCCC2CC3CC(OC4OCCCC4)CC5CCC6C7C(=CCC6C53)C8CCCCC8CC7

Chemical classification

NP Classification

References

Citations

No citations

Collections

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 : C53H86N4O14
  • Mol. Weight 1002.61405
  • Total atom number : 157
  • Heavy atom number : 71
  • Aromatic Ring Count : 1
  • Rotatable Bond count : 17
  • Minimal number of rings : 8
  • Formal Charge : 157
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.29
  • Alogp : 2.29
  • TopoPSA : 321.63
  • Fsp3 : 0.87
  • Hydrogen Bond Acceptor Count : 15
  • Hydrogen Bond Donor Count : 13
  • Lipinski Hydrogen Bond Acceptor Count : 15
  • Lipinski Hydrogen Bond Donor Count : 13
  • Lipinski RO5 Violations : 3
2D
12-[[2-[4-amino-4-hydroxy-1-(1H-imidazol-4-yl)butyl]-4-(hydroxymethyl)-4-(3-hydroxypropyl)-5-oxopyrrolidin-3-yl]methyl]-6-ethyl-11-hydroxy-2,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D

Contributors

1
COCONUT Curator
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