NP-MRD: Showing NP-Card for mitrephorine A (NP0351342)

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Record Information

Version

2.0

Created at

2025-07-21 14:45:22 UTC

Updated at

2025-10-03 03:35:22 UTC

NP-MRD ID

NP0351342

Natural Product DOI

https://doi.org/10.57994/4363

Secondary Accession Numbers

None

Natural Product Identification

Common Name

mitrephorine A

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01252307562D          

 47 57  0  0  1  0            999 V2000
    7.9927   -2.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -2.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6738   -1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9069   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7903   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0912   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5764   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7364   -3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0626   -4.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9175   -4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
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  2 45  1  0  0  0  0
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 28 46  1  0  0  0  0
 38 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END


  Mrv2104 01252307562D          

 47 57  0  0  1  0            999 V2000
    7.9927   -2.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7252   -2.1325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6738   -1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1886   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8877   -0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0720   -0.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7711    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4025    0.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2182    0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5191   -0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0043   -1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7585   -1.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9069   -3.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9746   -2.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7903   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0912   -3.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5764   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7607   -4.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -3.2471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6876   -2.9567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7364   -3.7802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -3.3362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -3.2711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8327   -2.8265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -3.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2977   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9175   -4.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
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 11 12  1  0  0  0  0
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 13 17  1  0  0  0  0
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 19 20  1  0  0  0  0
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  2 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0351342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12N3CCC4=C5C3=C(C3=C(OC)C=CC=C3C5=C3OCOC3=C4)[C@@]1([H])C1=C3C(=CC4=C(OC)C=CC=C4C3=C3OCOC3=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C37H28N2O6/c1-38-22-13-20-18(6-4-8-23(20)40-2)30-28(22)21(14-26-36(30)45-16-43-26)32-33-29-19(7-5-9-24(29)41-3)31-27-17(12-25-35(31)44-15-42-25)10-11-39(34(27)33)37(32)38/h4-9,12-14,32,37H,10-11,15-16H2,1-3H3/t32-,37+/m1/s1

> <INCHI_KEY>
ASNFRVOSABLPJH-JJQXXVEZSA-N

> <FORMULA>
C37H28N2O6

> <MOLECULAR_WEIGHT>
596.639

> <EXACT_MASS>
596.19473663

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.83199690240818

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,20S)-15,36-dimethoxy-19-methyl-6,8,27,29-tetraoxa-19,21-diazaundecacyclo[22.13.2.1^{3,10}.0^{2,20}.0^{5,9}.0^{11,16}.0^{21,38}.0^{26,30}.0^{31,39}.0^{32,37}.0^{18,40}]tetraconta-1(38),3(40),4,9,11,13,15,17,24(39),25,30,32,34,36-tetradecaene

> <JCHEM_LOGP>
6.696921169666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.036174698420989096

> <JCHEM_POLAR_SURFACE_AREA>
61.860000000000014

> <JCHEM_REFRACTIVITY>
169.18579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,20S)-15,36-dimethoxy-19-methyl-6,8,27,29-tetraoxa-19,21-diazaundecacyclo[22.13.2.1^{3,10}.0^{2,20}.0^{5,9}.0^{11,16}.0^{21,38}.0^{26,30}.0^{31,39}.0^{32,37}.0^{18,40}]tetraconta-1(38),3(40),4,9,11,13,15,17,24(39),25,30,32,34,36-tetradecaene

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JAN-23         0                                  
HETATM    1  H   UNK     0      14.920  -4.689   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      16.287  -3.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.058  -3.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.019  -2.221   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.457  -0.787   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      16.934  -0.556   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.373   0.878   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.418   0.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      20.941   0.186   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.502  -1.248   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.541  -2.451   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.103  -3.885   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.626  -4.116   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.187  -5.550   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      24.725  -5.459   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.113  -3.968   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      23.816  -3.138   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      22.226  -6.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.619  -4.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      20.142  -5.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.704  -6.522   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.743  -7.726   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.220  -7.495   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      17.658  -6.061   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.217  -5.519   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      16.308  -7.056   0.000  0.00  0.00           H+0
HETATM   27  N   UNK     0      14.850  -6.228   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      13.552  -5.398   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.185  -6.106   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.888  -5.276   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.520  -5.985   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.450  -7.523   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.747  -8.353   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.223  -5.155   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.293  -3.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.661  -2.908   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.958  -3.738   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.325  -3.029   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.395  -1.491   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.763  -0.782   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      13.512   0.737   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.989   0.968   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.299  -0.409   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      15.060  -1.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.990  -3.151   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.622  -3.859   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.779  -7.766   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25   45                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    4   12                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14   17                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   14   21                                                       
CONECT   19    3   20   24                                                  
CONECT   20   19   12   21                                                  
CONECT   21   20   18   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25    2   24   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28   47                                                  
CONECT   28   27   29   46                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   30   38                                                  
CONECT   38   37   39   46                                                  
CONECT   39   38   40   43                                                  
CONECT   40   39   41   44                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   39                                                       
CONECT   44   40   45                                                       
CONECT   45   44    2   46                                                  
CONECT   46   45   28   38                                                  
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₂₈N₂O₆

Average Mass

596.6390 Da

Monoisotopic Mass

596.19474 Da

IUPAC Name

(2R,20S)-15,36-dimethoxy-19-methyl-6,8,27,29-tetraoxa-19,21-diazaundecacyclo[22.13.2.1^{3,10}.0^{2,20}.0^{5,9}.0^{11,16}.0^{21,38}.0^{26,30}.0^{31,39}.0^{32,37}.0^{18,40}]tetraconta-1(38),3(40),4,9,11,13,15,17,24(39),25,30,32,34,36-tetradecaene

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12N3CCC4=C5C3=C(C3=C(OC)C=CC=C3C5=C3OCOC3=C4)[C@@]1([H])C1=C3C(=CC4=C(OC)C=CC=C4C3=C3OCOC3=C1)N2C

InChI Identifier

InChI=1S/C37H28N2O6/c1-38-22-13-20-18(6-4-8-23(20)40-2)30-28(22)21(14-26-36(30)45-16-43-26)32-33-29-19(7-5-9-24(29)41-3)31-27-17(12-25-35(31)44-15-42-25)10-11-39(34(27)33)37(32)38/h4-9,12-14,32,37H,10-11,15-16H2,1-3H3/t32-,37+/m1/s1

InChI Key

ASNFRVOSABLPJH-JJQXXVEZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)	watchara@cri.or.th	Chulabhorn Research Institute	Watchara Sangsopha	2025-07-21	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Mitrephora tomentosa		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
logP	6.7	ChemAxon
pKa (Strongest Basic)	0.036	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	61.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	169.19 m³·mol⁻¹	ChemAxon
Polarizability	64.83 Å³	ChemAxon
Number of Rings	11	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for mitrephorine A (NP0351342)

MOL for NP0351342 (mitrephorine A)

3D MOL for NP0351342 (mitrephorine A)

3D SDF for NP0351342 (mitrephorine A)

3D-SDF for NP0351342 (mitrephorine A)

PDB for NP0351342 (mitrephorine A)

3D PDB for NP0351342 (mitrephorine A)

SMILES for NP0351342 (mitrephorine A)

INCHI for NP0351342 (mitrephorine A)

Structure for NP0351342 (mitrephorine A)

3D Structure for NP0351342 (mitrephorine A)