NP-MRD: Showing NP-Card for (+)-Isothalmidine (NP0069197)

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Record Information

Version

2.0

Created at

2022-04-28 14:31:02 UTC

Updated at

2022-04-28 14:31:02 UTC

NP-MRD ID

NP0069197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Isothalmidine

Description

(+)-Isothalmidine is found in Isopyrum thalictroides. Based on a literature review very few articles have been published on (9R,22S)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2²,⁵.2¹¹,¹⁴.1¹⁶,²⁰.0⁴,⁹.0²⁶,³⁰]Pentatriaconta-1(28),2(35),3,5(34),6,11,13,16,18,20(31),26,29,32-tridecaene-8-carbaldehyde.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216312D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282216312D          

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    5.1845   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3668   -2.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089   -2.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6122   -3.1686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7581   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4855   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654   -3.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951   -4.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5591   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -2.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8065   -2.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818   -2.4570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3441   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0675   -3.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004   -3.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -2.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6141    0.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9135    0.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    1.7504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8183   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1757   -0.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4107   -0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3438    1.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.9454    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 14 13  1  1  0  0  0
 14 15  1  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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 27 37  1  0  0  0  0
 37 38  2  0  0  0  0
 24 38  1  0  0  0  0
 14 39  1  0  0  0  0
 10 39  1  0  0  0  0
 39 40  2  0  0  0  0
  7 40  1  0  0  0  0
 40 41  1  0  0  0  0
 13 42  1  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0069197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC2=C3C=C1C1=C(OC)C=C4CCN(C)[C@@H](CC5=CC(OC6=CC=C(C[C@H]3N(C=O)C=C2OC)C=C6)=C(O)C=C5)C4=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3/t28-,29+/m1/s1

> <INCHI_KEY>
ANFCLBKOBMSSLU-WDYNHAJCSA-N

> <FORMULA>
C37H36N2O7

> <MOLECULAR_WEIGHT>
620.702

> <EXACT_MASS>
620.252251507

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.46922496881149

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9R,22S)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde

> <ALOGPS_LOGP>
4.91

> <JCHEM_LOGP>
3.675575100205107

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70281348690471

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.57920665273953

> <JCHEM_PKA_STRONGEST_BASIC>
7.789890365403884

> <JCHEM_POLAR_SURFACE_AREA>
100.93

> <JCHEM_REFRACTIVITY>
176.5627

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,22S)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde

> <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       1.324  -2.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.094  -1.489   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.359   0.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.857   1.034   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.351   0.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.509  -1.498   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.876   1.205   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.784  -0.312   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.856  -1.351   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.173  -0.682   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.727  -2.067   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.222  -2.054   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       9.000  -0.747   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       8.429   0.634   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.044   0.144   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.594  -1.473   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.678  -2.820   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.018  -4.354   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.590  -4.494   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.343  -5.915   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.615  -3.313   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.106  -1.841   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.895  -5.619   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       7.387  -6.364   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.338  -7.560   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.777  -7.300   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.123  -5.849   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.810  -4.819   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.506  -3.772   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       0.153  -4.586   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -1.249  -3.921   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.373  -2.375   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.954  -1.891   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.376  -2.615   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.126  -6.225   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.307  -7.249   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.193  -4.728   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.732  -4.976   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.746   0.751   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.438   1.703   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.726   3.267   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.861  -0.346   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.195  -0.669   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.767  -0.057   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.642   2.729   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.679   3.632   0.000  0.00  0.00           C+0
CONECT    1    2    6   29                                                  
CONECT    2    1    3   32                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   45                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   40                                                  
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   39                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   18   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28    1   30                                                  
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31    2   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   30   36                                                       
CONECT   36   35                                                            
CONECT   37   27   38                                                       
CONECT   38   37   24                                                       
CONECT   39   14   10   40                                                  
CONECT   40   39    7   41                                                  
CONECT   41   40                                                            
CONECT   42   13                                                            
CONECT   43    8   44                                                       
CONECT   44   43                                                            
CONECT   45    4   46                                                       
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₃₆N₂O₇

Average Mass

620.7020 Da

Monoisotopic Mass

620.25225 Da

IUPAC Name

(9R,22S)-17,29-dihydroxy-6,28,35-trimethoxy-23-methyl-15-oxa-8,23-diazaheptacyclo[20.6.2.2^{2,5}.2^{11,14}.1^{16,20}.0^{4,9}.0^{26,30}]pentatriaconta-1(28),2,4,6,11,13,16,18,20(31),26,29,32,34-tridecaene-8-carbaldehyde

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC2=C3C=C1C1=C(OC)C=C4CCN(C)[C@@H](CC5=CC(OC6=CC=C(C[C@H]3N(C=O)C=C2OC)C=C6)=C(O)C=C5)C4=C1O

InChI Identifier

InChI=1S/C37H36N2O7/c1-38-12-11-23-16-33(44-3)36-27-17-25-26(18-31(27)43-2)34(45-4)19-39(20-40)28(25)13-21-5-8-24(9-6-21)46-32-15-22(7-10-30(32)41)14-29(38)35(23)37(36)42/h5-10,15-20,28-29,41-42H,11-14H2,1-4H3/t28-,29+/m1/s1

InChI Key

ANFCLBKOBMSSLU-WDYNHAJCSA-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
Isopyrum thalictroides	Plant	KNApSAcK

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
logP	4.91	ALOGPS
logP	3.68	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	8.58	ChemAxon
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	176.56 m³·mol⁻¹	ChemAxon
Polarizability	67.47 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162936564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Isothalmidine (NP0069197)

MOL for NP0069197 ((+)-Isothalmidine)

3D MOL for NP0069197 ((+)-Isothalmidine)

3D SDF for NP0069197 ((+)-Isothalmidine)

3D-SDF for NP0069197 ((+)-Isothalmidine)

PDB for NP0069197 ((+)-Isothalmidine)

3D PDB for NP0069197 ((+)-Isothalmidine)

SMILES for NP0069197 ((+)-Isothalmidine)

INCHI for NP0069197 ((+)-Isothalmidine)

Structure for NP0069197 ((+)-Isothalmidine)

3D Structure for NP0069197 ((+)-Isothalmidine)