NP-MRD: Showing NP-Card for trichanthone B (NP0353889)

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Record Information

Version

2.0

Created at

2026-04-01 09:15:09 UTC

Updated at

2026-04-22 03:35:21 UTC

NP-MRD ID

NP0353889

Natural Product DOI

https://doi.org/10.57994/8453

Secondary Accession Numbers

None

Natural Product Identification

Common Name

trichanthone B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04302306242D          

 28 31  0  0  1  0            999 V2000
    4.0941    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    2.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4306    1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.3113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5095   -1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    0.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4933    0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    0.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1317    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  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
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  1  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END


  Mrv2104 04302306242D          

 28 31  0  0  1  0            999 V2000
    4.0941    2.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6086    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    2.0148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6064    1.0786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4306    1.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    1.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1321    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1155    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4719   -0.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743   -0.3113    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5095   -1.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415    0.2878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2116    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753    1.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741    0.3817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4933    0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9990    1.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8182    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3125    0.5774    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1317    0.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6260    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4452    0.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3012   -0.7436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4565    1.4336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8068   -0.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   -0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -0.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
  3 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  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
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  1  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0353889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12[C@H]3OC[C@]1([C@@H](O)CCC2(C)C)[C@]1([H])CC[C@]([H])(C=C1C3=O)C(=C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O5/c1-10(18(23)24)11-4-5-13-12(8-11)15(22)16-17-19(2,3)7-6-14(21)20(13,17)9-25-16/h8,11,13-14,16-17,21H,1,4-7,9H2,2-3H3,(H,23,24)/t11-,13-,14+,16+,17-,20-/m1/s1

> <INCHI_KEY>
QCOYFYZTWRPFBZ-ATJOUFEUSA-N

> <FORMULA>
C20H26O5

> <MOLECULAR_WEIGHT>
346.423

> <EXACT_MASS>
346.178023937

$$$$

HEADER    PROTEIN                                 30-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-APR-23         0                                  
HETATM    1  O   UNK     0       7.642   4.730   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.736   3.485   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.221   3.761   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.865   2.013   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0       6.404   2.081   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0       3.367   2.371   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.980   3.784   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.082   3.220   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.309   1.253   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.748  -0.223   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.245  -0.581   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       4.684  -2.057   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.304   0.537   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.128   1.210   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.061   2.749   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.858   0.712   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0       8.388   0.895   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0       7.465   2.128   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.994   2.311   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.917   1.078   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.446   1.260   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.369   0.027   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.898   0.210   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      11.762  -1.388   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      12.052   2.676   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      10.839  -0.155   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0       9.310  -0.338   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.781  -0.521   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   18                                                  
CONECT    3    2    4   15                                                  
CONECT    4    3    5    6   13                                             
CONECT    5    4                                                            
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    4   14   16                                             
CONECT   14   13   15                                                       
CONECT   15   14    3                                                       
CONECT   16   13   17   18   28                                             
CONECT   17   16                                                            
CONECT   18   16    2   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   26   27                                             
CONECT   21   20   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21                                                            
CONECT   26   20                                                            
CONECT   27   20   28                                                       
CONECT   28   27   16                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₅

Average Mass

346.4230 Da

Monoisotopic Mass

346.17802 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12[C@H]3OC[C@]1([C@@H](O)CCC2(C)C)[C@]1([H])CC[C@]([H])(C=C1C3=O)C(=C)C(O)=O

InChI Identifier

InChI=1S/C20H26O5/c1-10(18(23)24)11-4-5-13-12(8-11)15(22)16-17-19(2,3)7-6-14(21)20(13,17)9-25-16/h8,11,13-14,16-17,21H,1,4-7,9H2,2-3H3,(H,23,24)/t11-,13-,14+,16+,17-,20-/m1/s1

InChI Key

QCOYFYZTWRPFBZ-ATJOUFEUSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	NJUCM	Junfei Zhou	2026-04-01	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Icacina Icacina trichantha		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

Showing NP-Card for trichanthone B (NP0353889)

MOL for NP0353889 (trichanthone B)

3D MOL for NP0353889 (trichanthone B)

3D SDF for NP0353889 (trichanthone B)

3D-SDF for NP0353889 (trichanthone B)

PDB for NP0353889 (trichanthone B)

3D PDB for NP0353889 (trichanthone B)

SMILES for NP0353889 (trichanthone B)

INCHI for NP0353889 (trichanthone B)

Structure for NP0353889 (trichanthone B)

3D Structure for NP0353889 (trichanthone B)