NP-MRD: Showing NP-Card for Suttonigenin I (NP0352786)

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Record Information

Version

2.0

Created at

2026-02-15 10:57:00 UTC

Updated at

2026-02-15 12:01:49 UTC

NP-MRD ID

NP0352786

Natural Product DOI

https://doi.org/10.57994/7077

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Suttonigenin I

Description

Suttonigenin I was first documented in 2019 (PMID: 31596585).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03162308092D          

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M  END


  Mrv2104 03162308092D          

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  2  3  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0352786

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])[C@H](O)[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(=C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O9/c1-15-8-11-33(39-14-15)16(2)25-23(42-33)12-21-18-6-7-20-27(36)22(34)13-24(32(20,5)19(18)9-10-31(21,25)4)41-30-29(38)28(37)26(35)17(3)40-30/h16-30,34-38H,1,6-14H2,2-5H3/t16-,17+,18+,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33?/m0/s1

> <INCHI_KEY>
UNKACRQKIJPFJY-QEHYFAKNSA-N

> <FORMULA>
C33H52O9

> <MOLECULAR_WEIGHT>
592.77

> <EXACT_MASS>
592.361133254

$$$$

HEADER    PROTEIN                                 16-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-MAR-23         0                                  
HETATM    1  H   UNK     0      14.555  -2.721   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      18.114  -5.903   0.000  0.00  0.00           H+0
HETATM    6  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      17.959  -3.240   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0      22.726  -5.634   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      24.109  -2.882   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      21.344  -8.386   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      22.190  -9.673   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      23.728  -9.584   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.574 -10.870   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.883 -12.247   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      24.729 -13.533   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.345 -12.336   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      21.654 -13.712   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      21.499 -11.049   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      19.962 -11.139   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   32  H   UNK     0      20.343  -4.437   0.000  0.00  0.00           H+0
HETATM   33  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   38  H   UNK     0      13.678  -5.069   0.000  0.00  0.00           H+0
HETATM   39  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.454  -7.989   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.048  -6.825   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.032  -6.134   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   37   48                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6   35                                             
CONECT    5    4                                                            
CONECT    6    4    7    8   31                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   29                                             
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   29                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   27                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   19   28                                                  
CONECT   28   27                                                            
CONECT   29   17   10   30   31                                             
CONECT   30   29                                                            
CONECT   31   29    6   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    4   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    2   38   39                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   47   48                                             
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   41                                                       
CONECT   48   41    2                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₉

Average Mass

592.7700 Da

Monoisotopic Mass

592.36113 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@@]5([H])[C@H](O)[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)C1(CCC(=C)CO1)O2

InChI Identifier

InChI=1S/C33H52O9/c1-15-8-11-33(39-14-15)16(2)25-23(42-33)12-21-18-6-7-20-27(36)22(34)13-24(32(20,5)19(18)9-10-31(21,25)4)41-30-29(38)28(37)26(35)17(3)40-30/h16-30,34-38H,1,6-14H2,2-5H3/t16-,17+,18+,19-,20-,21-,22-,23-,24+,25-,26-,27-,28-,29+,30-,31-,32+,33?/m0/s1

InChI Key

UNKACRQKIJPFJY-QEHYFAKNSA-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
Cordyline manners-suttoniae		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 Suttonigenin I (NP0352786)

MOL for NP0352786 (Suttonigenin I)

3D MOL for NP0352786 (Suttonigenin I)

3D SDF for NP0352786 (Suttonigenin I)

3D-SDF for NP0352786 (Suttonigenin I)

PDB for NP0352786 (Suttonigenin I)

3D PDB for NP0352786 (Suttonigenin I)

SMILES for NP0352786 (Suttonigenin I)

INCHI for NP0352786 (Suttonigenin I)

Structure for NP0352786 (Suttonigenin I)

3D Structure for NP0352786 (Suttonigenin I)