NP-MRD: Showing NP-Card for Calliistephus E (NP0352282)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2026-02-05 22:53:44 UTC

Updated at

2026-02-06 00:02:04 UTC

NP-MRD ID

NP0352282

Natural Product DOI

https://doi.org/10.57994/5491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calliistephus E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03062320072D          

 28 30  0  0  1  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  6  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END


  Mrv2104 03062320072D          

 28 30  0  0  1  0            999 V2000
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.1599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4087    2.8744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    1.4455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14  5  1  0  0  0  0
 14 15  1  6  0  0  0
  2 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352282

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO[C@H]1O[C@@H](CO)C(O)[C@H](O)[C@@H]1O)C1=CC2=CC(O)=C(C=C2O1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O9/c1-8(7-26-19-18(25)17(24)16(23)15(6-20)28-19)13-4-10-3-12(22)11(9(2)21)5-14(10)27-13/h3-5,8,15-20,22-25H,6-7H2,1-2H3/t8?,15-,16?,17-,18-,19-/m0/s1

> <INCHI_KEY>
CDCMAPSLONBDIK-NKWKWWGSSA-N

> <FORMULA>
C19H24O9

> <MOLECULAR_WEIGHT>
396.392

> <EXACT_MASS>
396.142032353

$$$$

HEADER    PROTEIN                                 06-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAR-23         0                                  
HETATM    1  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.630   0.031   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.940   1.365   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.020   4.032   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.940   4.032   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.710   5.366   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.400   4.032   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.630   5.366   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.630   2.698   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.090   2.698   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.591  -2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   16                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   14                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    5   15                                                  
CONECT   15   14                                                            
CONECT   16    2   17   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   18   28                                                  
CONECT   28   27   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₉

Average Mass

396.3920 Da

Monoisotopic Mass

396.14203 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(CO[C@H]1O[C@@H](CO)C(O)[C@H](O)[C@@H]1O)C1=CC2=CC(O)=C(C=C2O1)C(C)=O

InChI Identifier

InChI=1S/C19H24O9/c1-8(7-26-19-18(25)17(24)16(23)15(6-20)28-19)13-4-10-3-12(22)11(9(2)21)5-14(10)27-13/h3-5,8,15-20,22-25H,6-7H2,1-2H3/t8?,15-,16?,17-,18-,19-/m0/s1

InChI Key

CDCMAPSLONBDIK-NKWKWWGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Callistephus chinensis		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

Not Available

References

General References

DOI: 10.1016/j.phytol.2022.08.012

Showing NP-Card for Calliistephus E (NP0352282)

MOL for NP0352282 (Calliistephus E)

3D MOL for NP0352282 (Calliistephus E)

3D SDF for NP0352282 (Calliistephus E)

3D-SDF for NP0352282 (Calliistephus E)

PDB for NP0352282 (Calliistephus E)

3D PDB for NP0352282 (Calliistephus E)

SMILES for NP0352282 (Calliistephus E)

INCHI for NP0352282 (Calliistephus E)

Structure for NP0352282 (Calliistephus E)

3D Structure for NP0352282 (Calliistephus E)