NP-MRD: Showing NP-Card for Thalsimine (NP0051030)

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Record Information

Version

2.0

Created at

2022-04-27 22:28:48 UTC

Updated at

2022-04-27 22:28:49 UTC

NP-MRD ID

NP0051030

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Thalsimine

Description

Thalsimine belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol). Thalsimine is found in Thalictrum rugosum, Thalictrum simplex and Thalictrum symplex. Thalsimine was first documented in 2018 (PMID: 30034986). Based on a literature review very few articles have been published on Thalsimine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282200282D          

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M  END

     RDKit          3D

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M  END


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   -1.4410    1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    0.3505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    0.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9139   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3556    0.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.1370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590   -0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820    0.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9298    0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9133   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6442   -1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6465   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738   -2.3067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866   -2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460   -3.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450   -4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -3.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -2.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2897   -2.0042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0170   -2.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819   -3.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1595   -3.9779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1574   -4.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1736   -0.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188   -1.2265    0.0000 C   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  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
  2 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  1 42  1  0  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 15 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051030

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1

> <INCHI_KEY>
YWNUNVSMOKMJMG-LJAQVGFWSA-N

> <FORMULA>
C38H40N2O7

> <MOLECULAR_WEIGHT>
636.745

> <EXACT_MASS>
636.283551636

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.96726112639618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3,5,8,10,12(34),18(33),19,21,24,26,31,35-tridecaene

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.934618126999999

> <ALOGPS_LOGS>
-6.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.389858423303123

> <JCHEM_POLAR_SURFACE_AREA>
80.21000000000001

> <JCHEM_REFRACTIVITY>
181.07579999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3,5,8,10,12(34),18(33),19,21,24,26,31,35-tridecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      -2.120  -2.991   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.613  -2.515   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.419  -0.849   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.674   0.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.108  -0.479   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.336  -2.007   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.771  -2.566   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.005  -4.088   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.311   0.481   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.745  -0.081   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.470   1.607   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.690   2.546   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.303   0.654   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.727   1.468   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.706  -0.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.904  -0.970   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.187  -0.188   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.589   1.319   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.198   2.145   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.264   1.541   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       6.995   0.256   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       6.419  -1.187   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.963  -1.455   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.993   1.438   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.202   0.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.022  -0.712   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.944  -2.244   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.171  -3.115   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.536  -2.251   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.540  -0.670   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.978  -4.306   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.508  -5.079   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.433  -6.652   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.124  -7.485   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.754  -6.731   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.615  -5.158   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.043  -4.454   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.104  -4.416   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.541  -3.741   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       0.032  -5.222   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0      -1.460  -5.609   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.535  -4.499   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.078  -6.352   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.764  -7.425   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       7.761  -8.965   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.324  -0.753   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.222  -2.290   0.000  0.00  0.00           C+0
CONECT    1    2    6   42                                                  
CONECT    2    1    3   39                                                  
CONECT    3    2    4   13                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    5   10                                                       
CONECT   10    9                                                            
CONECT   11    4   12                                                       
CONECT   12   11                                                            
CONECT   13    3   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   14                                                       
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17                                                       
CONECT   24   20   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   25                                                       
CONECT   31   28   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36   32                                                       
CONECT   38   36   39                                                       
CONECT   39   38    2   40                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41    1                                                       
CONECT   43   40                                                            
CONECT   44   33   45                                                       
CONECT   45   44                                                            
CONECT   46   15   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀N₂O₇

Average Mass

636.7450 Da

Monoisotopic Mass

636.28355 Da

IUPAC Name

(14S)-9,19,20,21,25-pentamethoxy-15-methyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.2^{3,6}.1^{8,12}.1^{14,18}.0^{27,31}.0^{22,33}]hexatriaconta-1(30),3,5,8,10,12(34),18(33),19,21,24,26,31,35-tridecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3

InChI Identifier

InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1

InChI Key

YWNUNVSMOKMJMG-LJAQVGFWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Thalictrum rugosum	Plant	KNApSAcK
Thalictrum simplex	Plant	KNApSAcK
Thalictrum symplex	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tannins. These are naturally occurring polyphenols which be categorized into four main classes: Hydrolyzable tannin (based on ellagic acid or gallic acid), condensed tannins (made of oligomeric or polymeric proanthocyanidins), complex tannins (made of a catechin bound to a gallotannin or elagitannin), and phlorotannins (oligomers of phloroglucinol).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Not Available

Direct Parent

Tannins

Alternative Parents

Substituents

Oxyneolignan skeleton
Tannin
Diaryl ether
Dihydroisoquinoline
Tetrahydroisoquinoline
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Ketimine
Tertiary amine
Tertiary aliphatic amine
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Imine
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:9515 )
Isoquinoline alkaloids (C09661 )

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
logP	5.37	ALOGPS
logP	5.93	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	7.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	181.08 m³·mol⁻¹	ChemAxon
Polarizability	68.97 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00001923

Chemspider ID

321828

KEGG Compound ID

C09661

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

362568

PDB ID

Not Available

ChEBI ID

9515

Good Scents ID

Not Available

References

General References

Jamil SZMR, Rohani ER, Baharum SN, Noor NM: Metabolite profiles of callus and cell suspension cultures of mangosteen. 3 Biotech. 2018 Aug;8(8):322. doi: 10.1007/s13205-018-1336-6. Epub 2018 Jul 17. [PubMed:30034986 ]

Showing NP-Card for Thalsimine (NP0051030)

MOL for NP0051030 (Thalsimine)

3D MOL for NP0051030 (Thalsimine)

3D SDF for NP0051030 (Thalsimine)

3D-SDF for NP0051030 (Thalsimine)

PDB for NP0051030 (Thalsimine)

3D PDB for NP0051030 (Thalsimine)

SMILES for NP0051030 (Thalsimine)

INCHI for NP0051030 (Thalsimine)

Structure for NP0051030 (Thalsimine)

3D Structure for NP0051030 (Thalsimine)