NP-MRD: Showing NP-Card for Chienhainanin B (NP0351861)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2025-11-12 05:49:37 UTC

Updated at

2025-11-13 01:00:57 UTC

NP-MRD ID

NP0351861

Natural Product DOI

https://doi.org/10.57994/4931

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chienhainanin B

Description

Chienhainanin B was first documented in 2025 (PMID: 41130465).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05182323022D          

 25 25  0  0  0  0            999 V2000
   -0.9234    0.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    2.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1715    2.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    2.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4991    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5004    1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    2.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9293    2.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0727    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    3.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7872    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    4.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5017    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4491    1.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5 25  1  0  0  0  0
  2 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351861

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC\C=C\C#CC#CCCCCCCCC1(OC)OC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C22H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24-2)20-18-21(23)25-22/h6-7,18,20H,3-5,12-17,19H2,1-2H3/b7-6+

> <INCHI_KEY>
BVUXDSPTXWBNJU-VOTSOKGWNA-N

> <FORMULA>
C22H30O3

> <MOLECULAR_WEIGHT>
342.479

> <EXACT_MASS>
342.219494826

$$$$

HEADER    PROTEIN                                 18-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-MAY-23         0                                  
HETATM    1  O   UNK     0      -1.724   1.166   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.693   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.013   3.816   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.320   4.586   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465   3.556   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.370   4.802   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.743   6.209   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.798   2.786   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.132   3.556   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.466   2.786   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.799   3.556   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.133   2.786   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.467   3.556   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.800   2.786   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.134   3.556   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.468   4.326   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.801   5.096   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.135   5.866   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.469   6.636   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.802   5.866   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.136   6.636   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.136   8.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.470   8.946   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.470  10.486   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       0.838   2.149   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8   25                                             
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25    5    2                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₃₀O₃

Average Mass

342.4790 Da

Monoisotopic Mass

342.21949 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCC\C=C\C#CC#CCCCCCCCC1(OC)OC(=O)C=C1

InChI Identifier

InChI=1/C22H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(24-2)20-18-21(23)25-22/h6-7,18,20H,3-5,12-17,19H2,1-2H3/b7-6+

InChI Key

BVUXDSPTXWBNJU-VOTSOKGWNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	ltljy365@163.com	College of Pharmacy, Shenzhen Technology University	Tingliang Liu	2025-11-12	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Chieniodendron hainanense		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.fitote.2025.106937

Showing NP-Card for Chienhainanin B (NP0351861)

MOL for NP0351861 (Chienhainanin B)

3D MOL for NP0351861 (Chienhainanin B)

3D SDF for NP0351861 (Chienhainanin B)

3D-SDF for NP0351861 (Chienhainanin B)

PDB for NP0351861 (Chienhainanin B)

3D PDB for NP0351861 (Chienhainanin B)

SMILES for NP0351861 (Chienhainanin B)

INCHI for NP0351861 (Chienhainanin B)

Structure for NP0351861 (Chienhainanin B)

3D Structure for NP0351861 (Chienhainanin B)