NP-MRD: Showing NP-Card for 2,3-epoxyphomapyrrolidone C (NP0332394)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-01-22 04:01:10 UTC

Updated at

2024-09-03 04:19:03 UTC

NP-MRD ID

NP0332394

Natural Product DOI

https://doi.org/10.57994/1613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,3-epoxyphomapyrrolidone C

Description

2,3-epoxyphomapyrrolidone C was first documented in 2024 (PMID: 38427823). Based on a literature review very few articles have been published on 2,3-epoxyphomapyrrolidone C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01222404012D          

 41 49  0  0  0  0            999 V2000
    0.8970   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -1.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -4.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 15 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 41  1  0  0  0  0
M  END


  Mrv2104 01222404012D          

 41 49  0  0  0  0            999 V2000
    0.8970   -5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3954   -4.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1565   -3.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4062   -3.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -2.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -2.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7370   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5392   -2.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000   -0.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654   -0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -0.6343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1012    0.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203   -0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8246    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -0.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0202   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837   -0.4697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003   -1.5818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2570   -2.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6620   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4296   -2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6680   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -3.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8060   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -4.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0306   -4.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2203   -4.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -5.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  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  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 22 29  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 33  1  0  0  0  0
 15 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  2  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332394

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2=C(C)C3C4CC(C)CC(C)C4C4OC5=CC=C(CC6(O)NC(=O)C7(OC67)C(=O)C(C34)C2(C)C2OC12C)C=C5

> <INCHI_IDENTIFIER>
InChI=1/C34H41NO6/c1-14-11-15(2)21-20(12-14)22-16(3)24-17(4)32(6)28(40-32)31(24,5)25-23(22)26(21)39-19-9-7-18(8-10-19)13-33(38)29-34(41-29,27(25)36)30(37)35-33/h7-10,14-15,17,20-23,25-26,28-29,38H,11-13H2,1-6H3,(H,35,37)

> <INCHI_KEY>
ZIUKBARABNEIBP-UHFFFAOYNA-N

> <FORMULA>
C34H41NO6

> <MOLECULAR_WEIGHT>
559.703

> <EXACT_MASS>
559.293388044

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
60.63525049567622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
25-hydroxy-4,7,8,10,14,16-hexamethyl-6,19,27-trioxa-29-azanonacyclo[23.2.2.2^{20,23}.1^{3,11}.0^{1,26}.0^{4,9}.0^{5,7}.0^{12,17}.0^{18,32}]dotriaconta-9,20,22,30-tetraene-2,28-dione

> <JCHEM_LOGP>
4.356614728333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.66190064377013

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269512742271147

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9428883388240403

> <JCHEM_POLAR_SURFACE_AREA>
100.69

> <JCHEM_REFRACTIVITY>
150.04919999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
25-hydroxy-4,7,8,10,14,16-hexamethyl-6,19,27-trioxa-29-azanonacyclo[23.2.2.2^{20,23}.1^{3,11}.0^{1,26}.0^{4,9}.0^{5,7}.0^{12,17}.0^{18,32}]dotriaconta-9,20,22,30-tetraene-2,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JAN-24         0                                  
HETATM    1  C   UNK     0       1.674 -10.151   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.605  -8.924   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.159  -7.450   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.758  -6.786   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.502  -7.671   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.606  -5.224   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.685  -4.313   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.183  -4.672   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.242  -3.554   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.740  -3.913   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.804  -2.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.307  -1.719   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.869  -0.243   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.247  -2.837   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.310  -2.808   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.193  -1.184   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.056   0.174   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.024  -1.038   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.547  -0.899   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.273   0.453   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.685  -0.368   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.504  -1.792   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       8.743  -0.877   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       8.587  -2.953   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.946  -4.381   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.702  -5.723   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.402  -4.190   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.634  -3.267   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.218  -2.661   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.980  -4.912   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.384  -6.398   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.371  -5.010   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.882  -4.312   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.423  -6.571   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.791  -5.863   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.650  -7.501   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.657  -8.666   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.145  -8.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.274 -10.490   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.300   1.698   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.761   1.578   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   38                                                  
CONECT    3    2    4   34                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   33                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    7   15                                                  
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24   29                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27   29                                                       
CONECT   29   28   22   27                                                  
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32    6   15                                                  
CONECT   34   32    3   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   38                                                       
CONECT   38   37    2   36   39                                             
CONECT   39   38                                                            
CONECT   40   20   41                                                       
CONECT   41   40   17                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₁NO₆

Average Mass

559.7030 Da

Monoisotopic Mass

559.29339 Da

IUPAC Name

25-hydroxy-4,7,8,10,14,16-hexamethyl-6,19,27-trioxa-29-azanonacyclo[23.2.2.2^{20,23}.1^{3,11}.0^{1,26}.0^{4,9}.0^{5,7}.0^{12,17}.0^{18,32}]dotriaconta-9,20,22,30-tetraene-2,28-dione

Traditional Name

25-hydroxy-4,7,8,10,14,16-hexamethyl-6,19,27-trioxa-29-azanonacyclo[23.2.2.2^{20,23}.1^{3,11}.0^{1,26}.0^{4,9}.0^{5,7}.0^{12,17}.0^{18,32}]dotriaconta-9,20,22,30-tetraene-2,28-dione

CAS Registry Number

Not Available

SMILES

CC1C2=C(C)C3C4CC(C)CC(C)C4C4OC5=CC=C(CC6(O)NC(=O)C7(OC67)C(=O)C(C34)C2(C)C2OC12C)C=C5

InChI Identifier

InChI=1/C34H41NO6/c1-14-11-15(2)21-20(12-14)22-16(3)24-17(4)32(6)28(40-32)31(24,5)25-23(22)26(21)39-19-9-7-18(8-10-19)13-33(38)29-34(41-29,27(25)36)30(37)35-33/h7-10,14-15,17,20-23,25-26,28-29,38H,11-13H2,1-6H3,(H,35,37)

InChI Key

ZIUKBARABNEIBP-UHFFFAOYNA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology; South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	Not Available	CAS Key Laboratory of Tropical Marine Bio-resources and Ecology, Guangdong Key Laboratory of Marine Materia Medica, South China Sea Institute of Oceanology	Shuhua Qi	2024-05-02	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.18, C2D6OS, simulated)	1937171172@qq.com	SCSIO	yaofeihua	2024-05-02	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
sp.		Not Available
sp. SCSIO 41821		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	4.36	ChemAxon
pKa (Strongest Acidic)	10.27	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.69 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	150.05 m³·mol⁻¹	ChemAxon
Polarizability	60.64 Å³	ChemAxon
Number of Rings	9	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yao FH, Liang X, Shen WB, Lu XH, Li GC, Qi SH: Microascones, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Microascus sp. SCSIO 41821. J Nat Prod. 2024 Apr 26;87(4):810-819. doi: 10.1021/acs.jnatprod.3c00984. Epub 2024 Mar 1. [PubMed:38427823 ]

Showing NP-Card for 2,3-epoxyphomapyrrolidone C (NP0332394)

MOL for NP0332394 (2,3-epoxyphomapyrrolidone C)

3D MOL for NP0332394 (2,3-epoxyphomapyrrolidone C)

3D SDF for NP0332394 (2,3-epoxyphomapyrrolidone C)

3D-SDF for NP0332394 (2,3-epoxyphomapyrrolidone C)

PDB for NP0332394 (2,3-epoxyphomapyrrolidone C)

3D PDB for NP0332394 (2,3-epoxyphomapyrrolidone C)

SMILES for NP0332394 (2,3-epoxyphomapyrrolidone C)

INCHI for NP0332394 (2,3-epoxyphomapyrrolidone C)

Structure for NP0332394 (2,3-epoxyphomapyrrolidone C)

3D Structure for NP0332394 (2,3-epoxyphomapyrrolidone C)