NP-MRD: Showing NP-Card for crassipin H (NP0036732)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:43 UTC

Updated at

2021-06-30 00:08:32 UTC

NP-MRD ID

NP0036732

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crassipin H

Provided By

JEOL Database JEOL Logo

Description

crassipin H is found in Elaphoglossum crassipes. crassipin H was first documented in 2012 (Socolsky, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

109112  0  0  0  0            999 V2000
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   -3.7981    3.8746   -1.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121493D          

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M  END
> <DATABASE_ID>
NP0036732

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C2C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]23[H])=C1C([H])([H])C1=C(O[H])[C@@](C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O9/c1-10-13-29(43)32-34(45)25(37-31(36(32)47)27-22-41(8,50)19-18-28(27)40(6,7)51-37)21-26-35(46)33(30(44)14-11-2)39(49)42(9,38(26)48)20-17-24(5)16-12-15-23(3)4/h15,17,27-28,45,47-50H,10-14,16,18-22H2,1-9H3/b24-17+/t27-,28+,41-,42-/m1/s1

> <INCHI_KEY>
GYVZEXMJRGRJHN-LCFCPYOQSA-N

> <FORMULA>
C42H58O9

> <MOLECULAR_WEIGHT>
706.917

> <EXACT_MASS>
706.408083448

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
79.12661347479576

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-{[(6aS,9R,10aR)-2-butanoyl-1,3,9-trihydroxy-6,6,9-trimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-4-yl]methyl}-6-butanoyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
9.030790274666668

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.636890340926124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.149373165273416

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7816819331874596

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
203.90390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-{[(6aS,9R,10aR)-2-butanoyl-1,3,9-trihydroxy-6,6,9-trimethyl-6aH,7H,8H,10H,10aH-benzo[c]isochromen-4-yl]methyl}-6-butanoyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
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    3.1734    0.3336   -4.6498 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4026    1.0311   -5.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    0.9229   -4.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909    0.5224   -3.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.1840   -2.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6550    0.3452   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2825   -3.9254   -1.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618   -4.2306   -0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7880   -2.1896   -2.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -2.9464   -3.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928   -1.5565   -3.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178   -1.3105   -5.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.6133   -5.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2833    0.6360   -6.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    2.1098   -5.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    0.9094   -6.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    0.8573   -4.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    1.5916   -3.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.1156   -4.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3142   -0.1587   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 24 25  1  0
 25 37  2  0
 50 51  2  0
 34 28  1  0
 17 18  2  3
 28 26  2  0
 26 25  1  0
 23 24  1  0
 28 29  1  0
 29 31  1  0
 21 22  1  0
 29 30  2  0
 18 19  1  0
 31 32  1  0
  9 10  1  6
 32 33  1  0
 16 17  1  0
 26 27  1  0
  9 11  1  0
 18 20  1  0
 11 12  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 42  1  0
  7  9  1  0
 39 40  1  1
 12 13  2  0
 39 41  1  0
 49 42  1  0
  6 50  1  0
 13 14  1  0
 13 15  1  0
 50 23  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 48  1  0
 34 36  2  0
  7  8  1  0
 23 21  2  0
  4  5  2  0
 21  9  1  0
  4  3  1  0
 34 35  1  0
 36 49  1  0
 49 48  1  0
  7  6  2  0
 49109  1  1
  3  2  1  0
 42 98  1  6
  6  4  1  0
 45 46  1  0
  2  1  1  0
 45 47  1  1
 15 69  1  0
 15 70  1  0
 16 71  1  0
 16 72  1  0
 17 73  1  0
 19 74  1  0
 19 75  1  0
 19 76  1  0
 20 77  1  0
 20 78  1  0
 20 79  1  0
 24 81  1  0
 24 82  1  0
 22 80  1  0
 10 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 14 66  1  0
 14 67  1  0
 14 68  1  0
  8 59  1  0
  3 57  1  0
  3 58  1  0
  2 55  1  0
  2 56  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
 31 84  1  0
 31 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 27 83  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 43 99  1  0
 43100  1  0
 44101  1  0
 44102  1  0
 48107  1  0
 48108  1  0
 35 91  1  0
 46103  1  0
 46104  1  0
 46105  1  0
 47106  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.236   5.265  -1.722  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.798   3.875  -1.969  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.081   2.823  -1.123  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.599   1.421  -1.397  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.694   1.230  -1.938  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.742   0.241  -1.037  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.960  -0.940  -1.655  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.976  -1.119  -2.593  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.138  -2.206  -1.394  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.663  -2.758  -2.762  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.029  -3.283  -0.698  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.497  -2.915   0.694  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.725  -2.520   1.088  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.904  -2.330   0.172  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.985  -2.189   2.550  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.860  -3.209   3.292  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.202  -4.557   3.431  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.630  -5.090   4.529  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.499  -4.403   5.859  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.041  -6.477   4.487  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.898  -1.920  -0.545  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.008  -2.981  -0.466  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.662  -0.758   0.091  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.515  -0.479   1.002  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.586   0.356   0.324  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.682   1.744   0.531  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.776   2.393   1.327  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.707   2.486  -0.064  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.926   3.934   0.222  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.382   4.641  -0.683  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.689   4.497   1.608  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.552   5.513   1.593  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.271   6.055   2.985  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.558   1.852  -0.990  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.595   2.545  -1.571  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.428   0.487  -1.303  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.510  -0.264  -0.548  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.464  -1.642  -0.584  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.612  -2.301  -1.159  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.803  -2.243  -0.178  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.227  -3.788  -1.283  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.918  -1.678  -2.543  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.737  -1.880  -3.528  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.922  -1.158  -4.856  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.173   0.334  -4.650  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.403   1.031  -5.994  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.024   0.923  -4.041  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.391   0.522  -3.738  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.297  -0.184  -2.361  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.655   0.345  -0.032  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.542   1.336   0.689  0.00  0.00           O+0
HETATM   52  H   UNK     0      -3.764   6.002  -2.334  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.172   5.310  -1.979  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.348   5.553  -0.672  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.870   3.874  -1.739  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.702   3.627  -3.033  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.233   3.045  -0.061  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.010   2.857  -1.353  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.562  -0.327  -2.592  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.078  -3.679  -2.650  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.506  -3.006  -3.418  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.034  -2.030  -3.290  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.880  -3.539  -1.339  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.464  -4.222  -0.605  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.723  -3.018   1.456  0.00  0.00           H+0
HETATM   66  H   UNK     0      -6.288  -1.309   0.261  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.707  -3.026   0.432  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.667  -2.491  -0.882  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.471  -1.206   2.598  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.037  -2.071   3.091  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.816  -3.345   2.771  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.125  -2.798   4.272  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.219  -5.150   2.516  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.809  -3.356   5.839  0.00  0.00           H+0
HETATM   75  H   UNK     0      -3.454  -4.417   6.188  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.104  -4.920   6.611  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.532  -7.118   5.227  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.159  -6.950   3.507  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.970  -6.441   4.712  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.894  -2.625  -0.328  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.173   0.004   1.927  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.961  -1.410   1.375  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.123   2.020   1.188  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.623   4.982   1.920  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.517   3.704   2.340  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.805   6.345   0.926  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.639   5.059   1.190  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.974   5.250   3.666  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.156   6.548   3.400  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.459   6.787   2.950  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.387   3.506  -1.508  0.00  0.00           H+0
HETATM   92  H   UNK     0       5.677  -2.759  -0.589  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.539  -2.716   0.775  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.100  -1.222   0.079  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.008  -4.364  -1.790  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.283  -3.925  -1.819  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.062  -4.231  -0.293  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.788  -2.190  -2.979  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.622  -2.946  -3.753  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.793  -1.557  -3.075  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.018  -1.311  -5.459  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.757  -1.613  -5.404  0.00  0.00           H+0
HETATM  103  H   UNK     0       4.283   0.636  -6.511  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.536   2.110  -5.854  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.534   0.909  -6.651  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.285   0.857  -4.670  0.00  0.00           H+0
HETATM  107  H   UNK     0       4.585   1.592  -3.629  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.274   0.116  -4.253  0.00  0.00           H+0
HETATM  109  H   UNK     0       5.314  -0.159  -1.944  0.00  0.00           H+0
CONECT    1    2   52   53   54                                             
CONECT    2    3    1   55   56                                             
CONECT    3    4    2   57   58                                             
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6   50    7    4                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7   59                                                       
CONECT    9   10   11    7   21                                             
CONECT   10    9   60   61   62                                             
CONECT   11    9   12   63   64                                             
CONECT   12   11   13   65                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   66   67   68                                             
CONECT   15   16   13   69   70                                             
CONECT   16   15   17   71   72                                             
CONECT   17   18   16   73                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   74   75   76                                             
CONECT   20   18   77   78   79                                             
CONECT   21   22   23    9                                                  
CONECT   22   21   80                                                       
CONECT   23   24   50   21                                                  
CONECT   24   25   23   81   82                                             
CONECT   25   24   37   26                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   83                                                       
CONECT   28   34   26   29                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   84   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   88   89   90                                             
CONECT   34   28   36   35                                                  
CONECT   35   34   91                                                       
CONECT   36   37   34   49                                                  
CONECT   37   25   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   42   40   41                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39   95   96   97                                             
CONECT   42   39   49   43   98                                             
CONECT   43   42   44   99  100                                             
CONECT   44   43   45  101  102                                             
CONECT   45   44   48   46   47                                             
CONECT   46   45  103  104  105                                             
CONECT   47   45  106                                                       
CONECT   48   45   49  107  108                                             
CONECT   49   42   36   48  109                                             
CONECT   50   51    6   23                                                  
CONECT   51   50                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    2                                                            
CONECT   56    2                                                            
CONECT   57    3                                                            
CONECT   58    3                                                            
CONECT   59    8                                                            
CONECT   60   10                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   14                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   16                                                            
CONECT   72   16                                                            
CONECT   73   17                                                            
CONECT   74   19                                                            
CONECT   75   19                                                            
CONECT   76   19                                                            
CONECT   77   20                                                            
CONECT   78   20                                                            
CONECT   79   20                                                            
CONECT   80   22                                                            
CONECT   81   24                                                            
CONECT   82   24                                                            
CONECT   83   27                                                            
CONECT   84   31                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   35                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   49                                                            
MASTER        0    0    0    0    0    0    0    0  109    0  224    0
END

RDKit          3D

109112  0  0  0  0  0  0  0  0999 V2000
   -3.2356    5.2652   -1.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7981    3.8746   -1.9688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0806    2.8232   -1.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991    1.4205   -1.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6942    1.2305   -1.9377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    0.2410   -1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603   -0.9398   -1.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9759   -1.1194   -2.5933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383   -2.2062   -1.3942 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6629   -2.7582   -2.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0290   -3.2834   -0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -2.9147    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7247   -2.5199    1.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -2.3303    0.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₈O₉

Average Mass

706.9170 Da

Monoisotopic Mass

706.40808 Da

IUPAC Name

(4R)-2-{[(6aS,9R,10aR)-2-butanoyl-1,3,9-trihydroxy-6,6,9-trimethyl-6H,6aH,7H,8H,9H,10H,10aH-benzo[c]isochromen-4-yl]methyl}-6-butanoyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Traditional Name

(4R)-2-{[(6aS,9R,10aR)-2-butanoyl-1,3,9-trihydroxy-6,6,9-trimethyl-6aH,7H,8H,10H,10aH-benzo[c]isochromen-4-yl]methyl}-6-butanoyl-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C(O[H])=C2C(OC(C([H])([H])[H])(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])[C@@]23[H])=C1C([H])([H])C1=C(O[H])[C@@](C(O[H])=C(C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C1=O)(C([H])([H])[H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C42H58O9/c1-10-13-29(43)32-34(45)25(37-31(36(32)47)27-22-41(8,50)19-18-28(27)40(6,7)51-37)21-26-35(46)33(30(44)14-11-2)39(49)42(9,38(26)48)20-17-24(5)16-12-15-23(3)4/h15,17,27-28,45,47-50H,10-14,16,18-22H2,1-9H3/b24-17+/t27-,28+,41-,42-/m1/s1

InChI Key

GYVZEXMJRGRJHN-LCFCPYOQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 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
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, 100 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	¹H 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, 300 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	¹³C NMR Spectrum (1D, 400 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, 500 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	¹³C 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, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C 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, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C 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, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C 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, 1000 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
Elaphoglossum crassipes	JEOL database	Socolsky, C., et al, J. Nat. Prod. 75, 1007 (2012)

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	5.41	ALOGPS
logP	9.03	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	3.15	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	203.9 m³·mol⁻¹	ChemAxon
Polarizability	79.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Socolsky, C., et al. (2012). Socolsky, C., et al, J. Nat. Prod. 75, 1007 (2012). J. Nat. Prod..

Showing NP-Card for crassipin H (NP0036732)

MOL for NP0036732 (crassipin H)

3D MOL for NP0036732 (crassipin H)

3D SDF for NP0036732 (crassipin H)

3D-SDF for NP0036732 (crassipin H)

PDB for NP0036732 (crassipin H)

3D PDB for NP0036732 (crassipin H)

SMILES for NP0036732 (crassipin H)

INCHI for NP0036732 (crassipin H)

Structure for NP0036732 (crassipin H)

3D Structure for NP0036732 (crassipin H)