NP-MRD: Showing NP-Card for Phomopsichalasin D (NP0043949)

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Record Information

Version

1.0

Created at

2021-06-22 17:42:20 UTC

Updated at

2021-06-22 17:42:20 UTC

NP-MRD ID

NP0043949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phomopsichalasin D

Description

Phomopsichalasin D belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Phomopsichalasin D is found in Phomopsis sp. Xy21. It was first documented in 2016 (Luo, et al.). Based on a literature review very few articles have been published on Phomopsichalasin D.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119422D          

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M  END

NP0043949
     RDKit          3D

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M  END


  Mrv1652306222119422D          

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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  1  0  0  0
 17 37  1  0  0  0  0
  5 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@H](C=C1C(O)=O)\C=C\C[C@H](C)C[C@@](C)(O)\C=C\[C@H]2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H37NO6/c1-18-9-8-12-22-16-23(27(33)34)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(22,26)25(37-20(3)32)13-14-29(4,36)17-18/h5-8,10-14,16,18-19,22,24-26,36H,9,15,17H2,1-4H3,(H,31,35)(H,33,34)/b12-8+,14-13+/t18-,19+,22-,24-,25+,26-,29-,30+/m0/s1

> <INCHI_KEY>
XOAQRSFHWAISAM-PIMSDUFMSA-N

> <FORMULA>
C30H37NO6

> <MOLECULAR_WEIGHT>
507.627

> <EXACT_MASS>
507.262087915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
55.09707985888915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,6aS,10S,12R,15R,15aS,15bR)-15-(acetyloxy)-3-benzyl-12-hydroxy-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
3.657265274666665

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.13998564061717

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449025743615849

> <JCHEM_PKA_STRONGEST_BASIC>
-0.40879551412522963

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
142.30890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,6aS,10S,12R,15R,15aS,15bR)-15-(acetyloxy)-3-benzyl-12-hydroxy-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043949
     RDKit          3D

 74 77  0  0  0  0  0  0  0  0999 V2000
   -0.4355   -3.5117   -2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.9680   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -3.6692    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7233   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.2216    1.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6066   -1.1257    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.9988    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -0.8943    0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0832   -1.5547    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -1.6899   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    0.4190   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.5824    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1861    1.3630    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    2.4151    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    1.9007    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.4261    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.3066    1.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7989    2.3462    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    2.4088    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.3617    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    3.4412   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    4.2628    1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    1.4290   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5420    1.6743   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.0305   -0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7438   -0.5004    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3957   -1.5996   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -1.3533   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.8489   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.6043   -3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -0.8513   -4.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.3566   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5954   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.9451    1.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -0.1057    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.4299    3.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.0149    1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3312   -2.7435   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -4.3882   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -3.8376   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.0430    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.1786    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -0.9599    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.5614    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.1214    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -2.6453    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.2397   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    0.2599   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    0.6609   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.3193    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613    0.6998    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.0914    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024    2.3499    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    3.4175    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    2.6758    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    1.9305    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    1.0911    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.4328    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    3.0288    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    4.2826    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.7442   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.7689   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.5321   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.1790   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.5596   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.3107    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -1.7689    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -2.5995   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -0.6534   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -0.2178   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.6533   -5.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -1.5694   -4.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.9925   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036   -1.7072    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 37 35  1  1
 37  5  1  0
 37 17  1  0
 37 25  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  1
 27 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0       2.991   0.811   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.774  -0.133   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.348   0.449   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.996  -1.753   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.171  -3.186   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.543  -2.474   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.291  -1.128   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.802  -1.423   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.448   0.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.451  -1.260   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.989  -2.951   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.211  -4.112   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.837  -3.842   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.916  -5.623   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.460  -6.124   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.298  -5.113   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.842  -5.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.547  -7.125   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.090  -7.625   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.765  -9.212   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.399 -10.049   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       2.798 -10.506   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.929  -6.614   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.624  -7.178   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.224  -5.103   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.298  -3.872   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.356  -3.993   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.034  -2.577   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.570  -2.459   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.235  -1.070   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.365   0.201   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.829   0.082   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.164  -1.307   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       1.182  -2.611   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       2.654  -3.062   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.228  -1.414   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.680  -4.602   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   37                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   23                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   37                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28                                                       
CONECT   34   26   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   17    5   25                                             
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    NP0043949
HETATM    1  C1  UNL     1      -0.436  -3.512  -2.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.204  -2.968  -0.675  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.443  -3.669   0.148  1.00  0.00           O  
HETATM    4  O2  UNL     1      -0.657  -1.723  -0.242  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.421  -1.222   1.053  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.607  -1.126   1.918  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.882  -0.999   1.722  1.00  0.00           C  
HETATM    8  C6  UNL     1      -3.702  -0.894   0.521  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.083  -1.555   0.750  1.00  0.00           C  
HETATM   10  O3  UNL     1      -3.145  -1.690  -0.483  1.00  0.00           O  
HETATM   11  C8  UNL     1      -3.966   0.419  -0.075  1.00  0.00           C  
HETATM   12  C9  UNL     1      -4.315   1.582   0.765  1.00  0.00           C  
HETATM   13  C10 UNL     1      -5.186   1.363   1.938  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.114   2.415   1.176  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.372   1.901   2.325  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.147   1.426   2.355  1.00  0.00           C  
HETATM   17  C14 UNL     1      -0.227   1.307   1.189  1.00  0.00           C  
HETATM   18  C15 UNL     1       0.799   2.346   1.426  1.00  0.00           C  
HETATM   19  C16 UNL     1       1.776   2.409   0.493  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.822   3.362   0.607  1.00  0.00           C  
HETATM   21  O4  UNL     1       3.750   3.441  -0.215  1.00  0.00           O  
HETATM   22  O5  UNL     1       2.840   4.263   1.661  1.00  0.00           O  
HETATM   23  C18 UNL     1       1.555   1.429  -0.602  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.542   1.674  -1.678  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.444   0.031  -0.086  1.00  0.00           C  
HETATM   26  C21 UNL     1       2.744  -0.500   0.360  1.00  0.00           C  
HETATM   27  C22 UNL     1       3.396  -1.600  -0.367  1.00  0.00           C  
HETATM   28  C23 UNL     1       3.745  -1.353  -1.784  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.995  -0.849  -2.109  1.00  0.00           C  
HETATM   30  C25 UNL     1       5.353  -0.604  -3.419  1.00  0.00           C  
HETATM   31  C26 UNL     1       4.477  -0.851  -4.475  1.00  0.00           C  
HETATM   32  C27 UNL     1       3.222  -1.357  -4.164  1.00  0.00           C  
HETATM   33  C28 UNL     1       2.886  -1.595  -2.830  1.00  0.00           C  
HETATM   34  N1  UNL     1       2.507  -0.945   1.732  1.00  0.00           N  
HETATM   35  C29 UNL     1       1.462  -0.106   2.215  1.00  0.00           C  
HETATM   36  O6  UNL     1       1.420   0.430   3.378  1.00  0.00           O  
HETATM   37  C30 UNL     1       0.484  -0.015   1.095  1.00  0.00           C  
HETATM   38  H1  UNL     1      -0.331  -2.743  -2.824  1.00  0.00           H  
HETATM   39  H2  UNL     1       0.203  -4.388  -2.197  1.00  0.00           H  
HETATM   40  H3  UNL     1      -1.499  -3.838  -2.089  1.00  0.00           H  
HETATM   41  H4  UNL     1       0.254  -2.043   1.518  1.00  0.00           H  
HETATM   42  H5  UNL     1      -1.324  -1.179   3.009  1.00  0.00           H  
HETATM   43  H6  UNL     1      -3.552  -0.960   2.652  1.00  0.00           H  
HETATM   44  H7  UNL     1      -5.288  -1.561   1.844  1.00  0.00           H  
HETATM   45  H8  UNL     1      -5.865  -1.121   0.129  1.00  0.00           H  
HETATM   46  H9  UNL     1      -5.050  -2.645   0.469  1.00  0.00           H  
HETATM   47  H10 UNL     1      -3.113  -1.240  -1.355  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.851   0.260  -0.782  1.00  0.00           H  
HETATM   49  H12 UNL     1      -3.158   0.661  -0.801  1.00  0.00           H  
HETATM   50  H13 UNL     1      -4.891   2.319   0.103  1.00  0.00           H  
HETATM   51  H14 UNL     1      -6.061   0.700   1.678  1.00  0.00           H  
HETATM   52  H15 UNL     1      -4.724   1.091   2.885  1.00  0.00           H  
HETATM   53  H16 UNL     1      -5.702   2.350   2.166  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.530   3.417   1.511  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.485   2.676   0.296  1.00  0.00           H  
HETATM   56  H19 UNL     1      -2.938   1.931   3.283  1.00  0.00           H  
HETATM   57  H20 UNL     1      -0.745   1.091   3.306  1.00  0.00           H  
HETATM   58  H21 UNL     1      -0.829   1.433   0.280  1.00  0.00           H  
HETATM   59  H22 UNL     1       0.838   3.029   2.243  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.589   4.283   2.347  1.00  0.00           H  
HETATM   61  H24 UNL     1       0.554   1.744  -1.054  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.452   2.769  -1.955  1.00  0.00           H  
HETATM   63  H26 UNL     1       3.602   1.532  -1.414  1.00  0.00           H  
HETATM   64  H27 UNL     1       2.282   1.179  -2.646  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.949  -0.560  -0.884  1.00  0.00           H  
HETATM   66  H29 UNL     1       3.527   0.311   0.487  1.00  0.00           H  
HETATM   67  H30 UNL     1       4.388  -1.769   0.159  1.00  0.00           H  
HETATM   68  H31 UNL     1       2.906  -2.599  -0.239  1.00  0.00           H  
HETATM   69  H32 UNL     1       5.683  -0.653  -1.278  1.00  0.00           H  
HETATM   70  H33 UNL     1       6.327  -0.218  -3.655  1.00  0.00           H  
HETATM   71  H34 UNL     1       4.762  -0.653  -5.484  1.00  0.00           H  
HETATM   72  H35 UNL     1       2.498  -1.569  -4.957  1.00  0.00           H  
HETATM   73  H36 UNL     1       1.919  -1.992  -2.576  1.00  0.00           H  
HETATM   74  H37 UNL     1       3.004  -1.707   2.235  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   37   41
CONECT    6    7    7   42
CONECT    7    8   43
CONECT    8    9   10   11
CONECT    9   44   45   46
CONECT   10   47
CONECT   11   12   48   49
CONECT   12   13   14   50
CONECT   13   51   52   53
CONECT   14   15   54   55
CONECT   15   16   16   56
CONECT   16   17   57
CONECT   17   18   37   58
CONECT   18   19   19   59
CONECT   19   20   23
CONECT   20   21   21   22
CONECT   22   60
CONECT   23   24   25   61
CONECT   24   62   63   64
CONECT   25   26   37   65
CONECT   26   27   34   66
CONECT   27   28   67   68
CONECT   28   29   29   33
CONECT   29   30   69
CONECT   30   31   31   70
CONECT   31   32   71
CONECT   32   33   33   72
CONECT   33   73
CONECT   34   35   74
CONECT   35   36   36   37
END

NP0043949
     RDKit          3D

74 77  0  0  0  0  0  0  0  0999 V2000
   -0.4355   -3.5117   -2.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040   -2.9680   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428   -3.6692    0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567   -1.7233   -0.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -1.2216    1.0531 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6066   -1.1257    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.9988    1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025   -0.8943    0.5209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0832   -1.5547    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1449   -1.6899   -0.4831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9659    0.4190   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3152    1.5824    0.7650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1861    1.3630    1.9377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    2.4151    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718    1.9007    2.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    1.4261    2.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    1.3066    1.1891 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7989    2.3462    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756    2.4088    0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8219    3.3617    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504    3.4412   -0.2150 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    4.2628    1.6605 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5545    1.4290   -0.6017 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5420    1.6743   -1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4436    0.0305   -0.0861 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7438   -0.5004    0.3600 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3957   -1.5996   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -1.3533   -1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9948   -0.8489   -2.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534   -0.6043   -3.4190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -0.8513   -4.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -1.3566   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -1.5954   -2.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -0.9451    1.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4621   -0.1057    2.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4198    0.4299    3.3780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843   -0.0149    1.0949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3312   -2.7435   -2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -4.3882   -2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4988   -3.8376   -2.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537   -2.0430    1.5179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238   -1.1786    3.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5520   -0.9599    2.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2880   -1.5614    1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8647   -1.1214    0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0498   -2.6453    0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1130   -1.2397   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8506    0.2599   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1578    0.6609   -0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8908    2.3193    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0613    0.6998    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7242    1.0914    2.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024    2.3499    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296    3.4175    1.5113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4851    2.6758    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9380    1.9305    3.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7449    1.0911    3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.4328    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382    3.0288    2.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    4.2826    2.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5544    1.7442   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521    2.7689   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    1.5321   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.1790   -2.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -0.5596   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    0.3107    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3882   -1.7689    0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055   -2.5995   -0.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830   -0.6534   -1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3274   -0.2178   -3.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -0.6533   -5.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4980   -1.5694   -4.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   -1.9925   -2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036   -1.7072    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  1  6
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 35 36  2  0
 37 35  1  1
 37  5  1  0
 37 17  1  0
 37 25  1  0
 33 28  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  1
  6 42  1  0
  7 43  1  0
  9 44  1  0
  9 45  1  0
  9 46  1  0
 10 47  1  0
 11 48  1  0
 11 49  1  0
 12 50  1  6
 13 51  1  0
 13 52  1  0
 13 53  1  0
 14 54  1  0
 14 55  1  0
 15 56  1  0
 16 57  1  0
 17 58  1  6
 18 59  1  0
 22 60  1  0
 23 61  1  6
 24 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  6
 26 66  1  1
 27 67  1  0
 27 68  1  0
 29 69  1  0
 30 70  1  0
 31 71  1  0
 32 72  1  0
 33 73  1  0
 34 74  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₃₇NO₆

Average Mass

507.6270 Da

Monoisotopic Mass

507.26209 Da

IUPAC Name

(3S,4S,6aS,10S,12R,15R,15aS,15bR)-15-(acetyloxy)-3-benzyl-12-hydroxy-4,10,12-trimethyl-1-oxo-1H,2H,3H,4H,6aH,9H,10H,11H,12H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

Traditional Name

(3S,4S,6aS,10S,12R,15R,15aS,15bR)-15-(acetyloxy)-3-benzyl-12-hydroxy-4,10,12-trimethyl-1-oxo-2H,3H,4H,6aH,9H,10H,11H,15H,15bH-cycloundeca[e]isoindole-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@H]1[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@@]22[C@H](C=C1C(O)=O)\C=C\C[C@H](C)C[C@@](C)(O)\C=C\[C@H]2OC(C)=O

InChI Identifier

InChI=1S/C30H37NO6/c1-18-9-8-12-22-16-23(27(33)34)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(22,26)25(37-20(3)32)13-14-29(4,36)17-18/h5-8,10-14,16,18-19,22,24-26,36H,9,15,17H2,1-4H3,(H,31,35)(H,33,34)/b12-8+,14-13+/t18-,19+,22-,24-,25+,26-,29-,30+/m0/s1

InChI Key

XOAQRSFHWAISAM-PIMSDUFMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phomopsis sp. Xy21	Linigton's dataset	Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu. Cytochalasins fr...

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Isoindoles and derivatives

Sub Class

Isoindoles

Direct Parent

Isoindoles

Alternative Parents

Substituents

Isoindole
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary alcohol
Pyrroline
Carboxylic acid ester
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	3.46	ALOGPS
logP	3.66	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-0.41	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	112.93 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	142.31 m³·mol⁻¹	ChemAxon
Polarizability	55.1 Å³	ChemAxon
Number of Rings	4	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

60597165

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587644

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu (2016). Yan-Fang Luo, Min Zhang, Jun-Gui Dai, Patchara Pedpradab, Wen-Jing Wang, Jun Wu. Cytochalasins from mangrove endophytic fungi Phomopsis spp. xy21 and xy22 Phytochemistry Letters Volume 17, September 2016, Pages 162-166 DOI: 10.1016/j.phytol.2016.07.027. Phytochemistry Letters.

Showing NP-Card for Phomopsichalasin D (NP0043949)

MOL for NP0043949 (Phomopsichalasin D)

3D MOL for NP0043949 (Phomopsichalasin D)

3D SDF for NP0043949 (Phomopsichalasin D)

3D-SDF for NP0043949 (Phomopsichalasin D)

PDB for NP0043949 (Phomopsichalasin D)

3D PDB for NP0043949 (Phomopsichalasin D)

SMILES for NP0043949 (Phomopsichalasin D)

INCHI for NP0043949 (Phomopsichalasin D)

Structure for NP0043949 (Phomopsichalasin D)

3D Structure for NP0043949 (Phomopsichalasin D)