NP-MRD: Showing NP-Card for crassipin E (NP0036729)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:35 UTC

Updated at

2021-06-30 00:08:31 UTC

NP-MRD ID

NP0036729

Secondary Accession Numbers

None

Natural Product Identification

Common Name

crassipin E

Provided By

JEOL Database JEOL Logo

Description

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

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121493D          

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M  END
> <DATABASE_ID>
NP0036729

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])=C([H])C(OC2=C(C(O[H])=C1C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H48O8/c1-9-12-26(38)28-30(40)23-17-18-36(6,7)45-33(23)24(31(28)41)20-25-32(42)29(27(39)13-10-2)35(44)37(8,34(25)43)19-16-22(5)15-11-14-21(3)4/h14,16-18,40-41,43-44H,9-13,15,19-20H2,1-8H3/b22-16+/t37-/m1/s1

> <INCHI_KEY>
RHDYRIDMJQAJCH-ZPPLYPLCSA-N

> <FORMULA>
C37H48O8

> <MOLECULAR_WEIGHT>
620.783

> <EXACT_MASS>
620.334918506

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93451527349718

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-2-butanoyl-6-[(6-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)methyl]-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
8.936214586666667

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.674243378538104

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.172091999361893

> <JCHEM_PKA_STRONGEST_BASIC>
-4.680910346694103

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
182.1388

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-2-butanoyl-6-[(6-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-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

 93 95  0  0  0  0  0  0  0  0999 V2000
   -3.1321   -1.6841   -4.2059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -2.9537   -3.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8912   -2.7722   -2.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -2.6258   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0889   -3.1088   -1.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6511   -1.8287    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6559   -1.1520    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.2247    0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571   -0.1911    1.7883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4062   -0.6206    2.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8213    1.2658    1.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1395    1.7283    0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    2.5599   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    3.2418    1.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    2.8795   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    2.1231   -1.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542    2.9532   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    3.4559   -2.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9937    4.2574   -2.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140    3.3129   -4.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232   -0.2252    2.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.5381    3.4748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.9272    1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.0791    2.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996   -0.0723    1.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.3063    0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1097   -1.4795    0.0510 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1788    0.6208    0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0129    0.4338   -0.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1348    0.9484   -0.8960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4480   -0.3102   -2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1327    0.1156   -3.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723   -0.5202   -4.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791    1.7839    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510    2.7044    0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    2.0495    2.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    1.1211    2.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891    1.3356    3.7021 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961    2.3116    4.6922 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8825    1.5552    5.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    2.9519    5.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    3.3912    4.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    3.2777    3.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741   -1.7335    0.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -2.3360    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4178   -0.8549   -4.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -1.3860   -3.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -1.8440   -5.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026   -3.7730   -3.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6653   -3.2345   -4.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -3.6530   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2413   -1.8904   -2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0654   -1.9755   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4558   -0.6141    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743   -1.6333    3.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364    0.0547    3.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    1.3315    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6407    1.9678    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5948    1.3169   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3520    2.8621    1.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8553    3.0981    2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263    4.3214    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    3.9645   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    2.6052   -2.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3632    1.7892   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1886    1.2038   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    3.1528   -0.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    4.4013   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    5.2503   -2.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    3.7500   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5670    4.3022   -4.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4651    2.7733   -4.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7066    2.7801   -4.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    0.7540    3.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7554   -2.0963    2.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134   -1.0368    3.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181   -1.8819    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754   -0.1008   -2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6009   -1.3839   -1.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912   -0.1696   -3.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    1.2063   -3.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -1.6125   -4.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831   -0.2093   -5.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227   -0.2187   -4.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    2.2904    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299    0.7658    6.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    2.2215    6.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7939    1.0553    5.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406    3.4483    4.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    2.1915    5.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    3.6898    5.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    4.2818    4.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    4.0537    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 21  2  0
  4  5  2  0
 21  9  1  0
  4  3  1  0
  7  6  2  0
  3  2  1  0
  6  4  1  0
  2  1  1  0
 15 16  1  0
 24 25  1  0
 25 37  2  0
 44 45  2  0
 34 28  1  0
 17 18  2  3
 28 26  2  0
 26 25  1  0
 34 36  2  0
 23 24  1  0
 28 29  1  0
 21 22  1  0
 29 31  1  0
 18 19  1  0
 29 30  2  0
  9 10  1  1
 31 32  1  0
 16 17  1  0
 32 33  1  0
  9 11  1  0
 26 27  1  0
 43 36  1  0
 18 20  1  0
 11 12  1  0
  7  9  1  0
 12 13  2  0
  6 44  1  0
 13 14  1  0
 43 42  2  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 42  1  0
 13 15  1  0
 39 40  1  1
 44 23  1  0
 39 41  1  0
  7  8  1  0
 34 35  1  0
 15 63  1  0
 15 64  1  0
 16 65  1  0
 16 66  1  0
 17 67  1  0
 19 68  1  0
 19 69  1  0
 19 70  1  0
 20 71  1  0
 20 72  1  0
 20 73  1  0
 24 75  1  0
 24 76  1  0
 22 74  1  0
 10 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
  8 53  1  0
  3 51  1  0
  3 52  1  0
  2 49  1  0
  2 50  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  0
 32 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
 27 77  1  0
 43 93  1  0
 42 92  1  0
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 40 88  1  0
 41 89  1  0
 41 90  1  0
 41 91  1  0
 35 85  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      -3.132  -1.684  -4.206  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.475  -2.954  -3.682  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.891  -2.772  -2.280  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.960  -2.626  -1.209  0.00  0.00           C+0
HETATM    5  O   UNK     0      -4.089  -3.109  -1.345  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.651  -1.829   0.021  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.656  -1.152   0.614  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.975  -1.225   0.169  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.457  -0.191   1.788  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.406  -0.621   2.933  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.821   1.266   1.348  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.139   1.728   0.078  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.089   2.560  -0.067  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.372   3.242   1.064  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.572   2.880  -1.462  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.285   2.123  -1.828  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.954   2.953  -1.625  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.782   3.456  -2.562  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.994   4.257  -2.156  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.614   3.313  -4.049  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.023  -0.225   2.330  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.846   0.538   3.475  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.012  -0.927   1.786  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.374  -1.079   2.381  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.400  -0.072   1.888  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.202  -0.306   0.750  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.110  -1.480   0.051  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.179   0.621   0.344  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.013   0.434  -0.882  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.135   0.948  -0.896  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.448  -0.310  -2.079  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.133   0.116  -3.378  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.472  -0.520  -4.590  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.379   1.784   1.108  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.351   2.704   0.780  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.587   2.050   2.232  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.608   1.121   2.617  0.00  0.00           C+0
HETATM   38  O   UNK     0       0.789   1.336   3.702  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.196   2.312   4.692  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.883   1.555   5.835  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.100   2.952   5.206  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.101   3.391   4.164  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.751   3.278   3.004  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.274  -1.734   0.562  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.341  -2.336   0.033  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.418  -0.855  -4.231  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.981  -1.386  -3.584  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.501  -1.844  -5.224  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.203  -3.773  -3.695  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.665  -3.235  -4.366  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.291  -3.653  -2.027  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.241  -1.890  -2.281  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.065  -1.976  -0.462  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.456  -0.614   2.616  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.174  -1.633   3.285  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.336   0.055   3.794  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.903   1.331   1.165  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.641   1.968   2.170  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.595   1.317  -0.825  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.352   2.862   1.151  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.855   3.098   2.033  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.326   4.321   0.887  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.447   3.965  -1.570  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.339   2.605  -2.199  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.363   1.789  -2.867  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.189   1.204  -1.236  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.191   3.153  -0.581  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.055   4.401  -1.073  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.964   5.250  -2.617  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.908   3.750  -2.479  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.567   4.302  -4.517  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.465   2.773  -4.476  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.707   2.780  -4.339  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.899   0.754   3.584  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.755  -2.096   2.221  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.313  -1.037   3.477  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.218  -1.882   0.122  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.375  -0.101  -2.157  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.601  -1.384  -1.929  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.191  -0.170  -3.351  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.104   1.206  -3.479  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.513  -1.613  -4.531  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.983  -0.209  -5.506  0.00  0.00           H+0
HETATM   84  H   UNK     0       2.423  -0.219  -4.667  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.952   2.290   0.119  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.230   0.766   6.226  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.153   2.221   6.662  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.794   1.055   5.487  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.641   3.448   4.392  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.779   2.192   5.609  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.091   3.690   5.993  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.249   4.282   4.769  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.416   4.054   2.640  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3    1   49   50                                             
CONECT    3    4    2   51   52                                             
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    7    4   44                                                  
CONECT    7    6    9    8                                                  
CONECT    8    7   53                                                       
CONECT    9   21   10   11    7                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   12   57   58                                             
CONECT   12   11   13   59                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   60   61   62                                             
CONECT   15   16   13   63   64                                             
CONECT   16   15   17   65   66                                             
CONECT   17   18   16   67                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   68   69   70                                             
CONECT   20   18   71   72   73                                             
CONECT   21   23    9   22                                                  
CONECT   22   21   74                                                       
CONECT   23   21   24   44                                                  
CONECT   24   25   23   75   76                                             
CONECT   25   24   37   26                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   77                                                       
CONECT   28   34   26   29                                                  
CONECT   29   28   31   30                                                  
CONECT   30   29                                                            
CONECT   31   29   32   78   79                                             
CONECT   32   31   33   80   81                                             
CONECT   33   32   82   83   84                                             
CONECT   34   28   36   35                                                  
CONECT   35   34   85                                                       
CONECT   36   34   43   37                                                  
CONECT   37   25   36   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   42   40   41                                             
CONECT   40   39   86   87   88                                             
CONECT   41   39   89   90   91                                             
CONECT   42   43   39   92                                                  
CONECT   43   36   42   93                                                  
CONECT   44   45    6   23                                                  
CONECT   45   44                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   12                                                            
CONECT   60   14                                                            
CONECT   61   14                                                            
CONECT   62   14                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   20                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   27                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   33                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   35                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
MASTER        0    0    0    0    0    0    0    0   93    0  190    0
END

RDKit          3D

93 95  0  0  0  0  0  0  0  0999 V2000
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 35 85  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₈O₈

Average Mass

620.7830 Da

Monoisotopic Mass

620.33492 Da

IUPAC Name

(4R)-2-butanoyl-6-[(6-butanoyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)methyl]-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-3,5-dihydroxy-4-methylcyclohexa-2,5-dien-1-one

Traditional Name

(4R)-2-butanoyl-6-[(6-butanoyl-5,7-dihydroxy-2,2-dimethylchromen-8-yl)methyl]-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=C2C([H])=C([H])C(OC2=C(C(O[H])=C1C(=O)C([H])([H])C([H])([H])C([H])([H])[H])C([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])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H48O8/c1-9-12-26(38)28-30(40)23-17-18-36(6,7)45-33(23)24(31(28)41)20-25-32(42)29(27(39)13-10-2)35(44)37(8,34(25)43)19-16-22(5)15-11-14-21(3)4/h14,16-18,40-41,43-44H,9-13,15,19-20H2,1-8H3/b22-16+/t37-/m1/s1

InChI Key

RHDYRIDMJQAJCH-ZPPLYPLCSA-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	5.53	ALOGPS
logP	8.94	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	141.36 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	182.14 m³·mol⁻¹	ChemAxon
Polarizability	67.93 Å³	ChemAxon
Number of Rings	3	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 E (NP0036729)

MOL for NP0036729 (crassipin E)

3D MOL for NP0036729 (crassipin E)

3D SDF for NP0036729 (crassipin E)

3D-SDF for NP0036729 (crassipin E)

PDB for NP0036729 (crassipin E)

3D PDB for NP0036729 (crassipin E)

SMILES for NP0036729 (crassipin E)

INCHI for NP0036729 (crassipin E)

Structure for NP0036729 (crassipin E)

3D Structure for NP0036729 (crassipin E)