CNP0320028.0

1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-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).
2.37
Annotation Level
★ ☆ ☆ ☆ ☆
Mol. Weight
956.49808
Mol. Formula
C48H76O19

Representations

Molecular details

COCONUT id
CNP0320028.0
Name
-
IUPAC name
1,2,6b,9,9,12a-hexamethyl-10-(3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl)oxy-4a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxycarbonyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
InChI
InChI=1S/C48H76O19/c1-20-10-15-47(43(61)67-41-38(58)35(55)32(52)25(65-41)19-62-39-36(56)34(54)31(51)24(18-49)64-39)16-17-48(42(59)60)23(29(47)21(20)2)8-9-27-45(6)13-12-28(44(4,5)26(45)11-14-46(27,48)7)66-40-37(57)33(53)30(50)22(3)63-40/h8,20-22,24-41,49-58H,9-19H2,1-7H3,(H,59,60)
InChIKey
IMXVXFLNNGIIDL-UHFFFAOYSA-N
Canonical SMILES (RDKit)
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C
Murcko Framework
O1CCCCC1OCC2OC(OCC34CCCCC4C5=CCC6C(CCC7CC(OC8OCCCC8)CCC76)C5CC3)CCC2

Chemical classification

NP Classification

References

Citations

No citations

Collections

ZINC NP

Subset of Natural Products from ZINC 15 database.

10.71606/coconut.cnpc0052

AnalytiCon Discovery NPs

AnalytiCon's natural product database showcases their expertise in natural product chemistry. Since the turn of the millennium, they have successfully isolated a vast array of different natural products, all with high purity and fully elucidated chemical structures. AnalytiCon presently offers a substantial collection of diverse natural products, with their library continuously expanding each year. A significant portion of these newly isolated compounds are novel, highlighting the company's innovative approach. What sets AnalytiCon's substance library apart is its unique composition, featuring a high proportion of microbial substances that are exclusively accessible to the company. This distinctive database not only demonstrates AnalytiCon's proficiency in the field but also provides an invaluable resource for researchers and industries relying on natural product chemistry. License: Not specified

10.71606/coconut.cnpc0004

GNPS (Global Natural Products Social Molecular Networking)

The Global Natural Products Social Molecular Networking (GNPS) dataset consists of raw, processed, and identified tandem mass spectrometry (MS/MS) data from natural products. This comprehensive dataset supports the study and characterization of the diverse chemistries present in natural products, which have significant potential for biotechnology and medicine. The data include various spectra that facilitate the identification and analysis of natural compounds.

10.71606/coconut.cnpc0016

Stereochemical Variants

Molecular Properties

  • Mol. Formula : C48H76O19
  • Mol. Weight 956.49808
  • Total atom number : 143
  • Heavy atom number : 67
  • Aromatic Ring Count : 0
  • Rotatable Bond count : 9
  • Minimal number of rings : 8
  • Formal Charge : 143
  • Contains Sugar : True
  • Contains Ring Sugars : True
  • Contains Linear Sugars : False

Molecular Descriptors

  • NP-likeness scores : 2.37
  • Alogp : 0.09
  • TopoPSA : 312.05
  • Fsp3 : 0.92
  • Hydrogen Bond Acceptor Count : 18
  • Hydrogen Bond Donor Count : 11
  • Lipinski Hydrogen Bond Acceptor Count : 18
  • Lipinski Hydrogen Bond Donor Count : 11
  • Lipinski RO5 Violations : 3
2D
3D Structure (by RDKit) Interactive JSmol molecular viewer 3D
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