NP-MRD: Showing NP-Card for acutilobin C (NP0041124)

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Record Information

Version

1.0

Created at

2021-06-20 23:07:00 UTC

Updated at

2021-06-30 00:15:26 UTC

NP-MRD ID

NP0041124

Secondary Accession Numbers

None

Natural Product Identification

Common Name

acutilobin C

Provided By

JEOL Database JEOL Logo

Description

acutilobin C is found in Daphne acutiloba Rehd. It was first documented in 2012 (Huang, S. Z., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101073D          

 98104  0  0  0  0            999 V2000
    0.9941    2.4074    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.2373    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.1985    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.8665    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    0.5526   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -0.7335   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8685   -1.4083   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.5821   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -3.1732   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.3482   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -4.9422   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212101073D          

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 36 37  1  0  0  0  0
 10 11  1  0  0  0  0
 33 32  1  0  0  0  0
 11 12  2  0  0  0  0
 21 20  1  0  0  0  0
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 32 30  2  0  0  0  0
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  7 58  1  0  0  0  0
 36 85  1  1  0  0  0
 24 77  1  1  0  0  0
 32 83  1  0  0  0  0
 19 73  1  1  0  0  0
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 37 87  1  0  0  0  0
 37 88  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
 31 82  1  0  0  0  0
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  1 53  1  0  0  0  0
  1 54  1  0  0  0  0
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  3 57  1  0  0  0  0
 45 92  1  0  0  0  0
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 51 96  1  0  0  0  0
 51 97  1  0  0  0  0
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 15 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041124

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]34O[C@@]5(O[C@]([H])([C@]3([H])[C@]3([H])O[C@]3(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3(O[H])C(=O)C(=C([H])[C@]43[H])C([H])([H])[H])[C@]2(O5)C(=C([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H46O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28+,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1

> <INCHI_KEY>
KLVLIYNTYQQBHI-NATRBWJISA-N

> <FORMULA>
C40H46O12

> <MOLECULAR_WEIGHT>
718.796

> <EXACT_MASS>
718.298926921

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.75001902302314

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.211698864333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.65337098571887

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.860570417271227

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1497130859375035

> <JCHEM_POLAR_SURFACE_AREA>
173.73999999999998

> <JCHEM_REFRACTIVITY>
191.8952

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
    0.9941    2.4074    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.2373    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.1985    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.8665    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    0.5526   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -0.7335   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8685   -1.4083   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.5821   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -3.1732   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.3482   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -4.9422   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -6.1170   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -6.7567   -2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1703   -6.8139   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -7.7295   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.4293   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0864   -3.7807   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.9434   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.9980   -2.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.0753    4.2388    5.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164    3.1615    5.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141    3.3165    6.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6626    0.9724    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -0.2735    4.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    1.8186    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.6083    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16  6  1  0
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  7  8  2  0
  4  5  1  0
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 34 18  1  0
  9 10  2  0
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 32 30  2  0
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 28 29  2  0
 14 15  1  0
  7 58  1  0
 36 85  1  1
 24 77  1  1
 32 83  1  0
 19 73  1  1
 38 89  1  6
 42 90  1  0
 17 71  1  1
 37 86  1  0
 37 87  1  0
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 31 80  1  0
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 22 74  1  0
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 23 76  1  0
 27 79  1  0
 25 78  1  0
 43 91  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
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  3 57  1  0
 45 92  1  0
 46 93  1  0
 52 98  1  0
 51 95  1  0
 51 96  1  0
 51 97  1  0
 48 94  1  0
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 11 62  1  0
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 14 66  1  0
 14 67  1  0
 15 68  1  0
 15 69  1  0
 15 70  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.994   2.407   2.127  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.052   1.237   1.464  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.057   0.199   1.914  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.186   0.867   0.251  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.103   0.553  -0.822  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.703  -0.734  -1.258  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.869  -1.408  -1.900  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.410  -2.582  -1.533  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.542  -3.173  -2.211  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.075  -4.348  -1.843  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.206  -4.942  -2.519  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.739  -6.117  -2.151  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.908  -6.757  -2.848  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.170  -6.814  -1.984  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.040  -7.729  -0.774  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.250  -1.429  -0.113  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.616  -0.449   0.475  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.917  -0.515  -0.339  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.697  -1.784  -0.105  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.946  -2.989   0.099  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.821  -2.982  -1.034  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.086  -3.781  -0.873  0.00  0.00           C+0
HETATM   23  O   UNK     0      -5.207  -2.943  -1.165  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.112  -2.998  -2.359  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.291  -4.287  -2.980  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.714  -1.928  -3.269  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.071  -2.334  -3.606  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.988  -1.817  -4.597  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.440  -2.739  -5.185  0.00  0.00           O+0
HETATM   30  C   UNK     0      -2.144  -0.460  -5.146  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.844  -0.106  -6.547  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.638   0.267  -4.136  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.718  -0.448  -2.796  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.570  -0.046  -1.786  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.340  -0.650  -2.240  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.360   1.541  -1.699  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.491   2.156  -2.819  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.735   1.984  -0.321  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.792   2.264   0.629  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.380   3.481   0.533  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.104   4.347  -0.281  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.449   3.651   1.538  0.00  0.00           C+0
HETATM   43  C   UNK     0      -3.790   2.721   2.444  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.876   2.903   3.417  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.050   4.108   4.114  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.075   4.239   5.051  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.916   3.162   5.292  0.00  0.00           C+0
HETATM   48  O   UNK     0      -7.914   3.317   6.216  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.759   1.944   4.622  0.00  0.00           C+0
HETATM   50  O   UNK     0      -7.663   0.972   4.969  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.556  -0.274   4.289  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.729   1.819   3.688  0.00  0.00           C+0
HETATM   53  H   UNK     0       1.648   2.608   2.973  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.321   3.213   1.861  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.663   0.550   2.757  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.749  -0.050   1.104  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.553  -0.716   2.241  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.287  -0.864  -2.742  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.988  -3.130  -0.691  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.961  -2.625  -3.052  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.654  -4.898  -1.003  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.630  -4.397  -3.360  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.312  -6.669  -1.316  0.00  0.00           H+0
HETATM   64  H   UNK     0       6.621  -7.769  -3.156  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.144  -6.209  -3.769  0.00  0.00           H+0
HETATM   66  H   UNK     0       8.444  -5.806  -1.648  0.00  0.00           H+0
HETATM   67  H   UNK     0       8.999  -7.176  -2.604  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.295  -7.356  -0.066  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.997  -7.793  -0.247  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.754  -8.742  -1.077  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.798  -0.686   1.529  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.620   0.224   0.060  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.509  -1.613   0.598  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.134  -4.666  -1.512  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.201  -4.125   0.161  0.00  0.00           H+0
HETATM   76  H   UNK     0      -5.129  -2.703  -2.112  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.034  -2.888  -2.226  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.681  -4.305  -3.749  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.971  -3.243  -3.966  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.087   0.942  -6.753  0.00  0.00           H+0
HETATM   81  H   UNK     0      -2.425  -0.728  -7.235  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.781  -0.253  -6.761  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.928   1.306  -4.246  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.692  -0.196  -2.354  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.356   1.998  -1.771  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.877   1.977  -3.821  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.451   3.246  -2.702  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.539   1.794  -2.807  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.137   2.894  -0.465  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.963   4.605   1.472  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.283   1.761   2.487  0.00  0.00           H+0
HETATM   92  H   UNK     0      -4.386   4.953   3.947  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.215   5.170   5.591  0.00  0.00           H+0
HETATM   94  H   UNK     0      -8.377   2.456   6.234  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.709  -0.150   3.212  0.00  0.00           H+0
HETATM   96  H   UNK     0      -6.596  -0.756   4.500  0.00  0.00           H+0
HETATM   97  H   UNK     0      -8.348  -0.928   4.666  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.576   0.888   3.150  0.00  0.00           H+0
CONECT    1    2   53   54                                                  
CONECT    2    1    4    3                                                  
CONECT    3    2   55   56   57                                             
CONECT    4   38    2   17    5                                             
CONECT    5    6    4                                                       
CONECT    6   35    7   16    5                                             
CONECT    7    6    8   58                                                  
CONECT    8    7    9   59                                                  
CONECT    9    8   10   60                                                  
CONECT   10    9   11   61                                                  
CONECT   11   10   12   62                                                  
CONECT   12   11   13   63                                                  
CONECT   13   12   14   64   65                                             
CONECT   14   13   15   66   67                                             
CONECT   15   14   68   69   70                                             
CONECT   16   17    6                                                       
CONECT   17    4   18   16   71                                             
CONECT   18   19   72   17   34                                             
CONECT   19   21   20   18   73                                             
CONECT   20   19   21                                                       
CONECT   21   22   19   24   20                                             
CONECT   22   21   23   74   75                                             
CONECT   23   22   76                                                       
CONECT   24   25   21   26   77                                             
CONECT   25   24   78                                                       
CONECT   26   28   27   24   33                                             
CONECT   27   26   79                                                       
CONECT   28   30   26   29                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   80   81   82                                             
CONECT   32   33   30   83                                                  
CONECT   33   34   84   26   32                                             
CONECT   34   33   35   36   18                                             
CONECT   35   34    6                                                       
CONECT   36   38   34   37   85                                             
CONECT   37   36   86   87   88                                             
CONECT   38    4   39   36   89                                             
CONECT   39   38   40                                                       
CONECT   40   41   42   39                                                  
CONECT   41   40                                                            
CONECT   42   43   40   90                                                  
CONECT   43   42   44   91                                                  
CONECT   44   43   45   52                                                  
CONECT   45   44   46   92                                                  
CONECT   46   45   47   93                                                  
CONECT   47   46   49   48                                                  
CONECT   48   47   94                                                       
CONECT   49   47   52   50                                                  
CONECT   50   49   51                                                       
CONECT   51   50   95   96   97                                             
CONECT   52   49   44   98                                                  
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    3                                                            
CONECT   56    3                                                            
CONECT   57    3                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   14                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   15                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   19                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   27                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   37                                                            
CONECT   89   38                                                            
CONECT   90   42                                                            
CONECT   91   43                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   48                                                            
CONECT   95   51                                                            
CONECT   96   51                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
    0.9941    2.4074    2.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    1.2373    1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    0.1985    1.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855    0.8665    0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    0.5526   -0.8221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7025   -0.7335   -1.2583 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8685   -1.4083   -1.8995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -2.5821   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -3.1732   -2.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -4.3482   -1.8435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -4.9422   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -6.1170   -2.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9077   -6.7567   -2.8476 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1703   -6.8139   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -7.7295   -0.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -1.4293   -0.1125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -0.4494    0.4754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9167   -0.5150   -0.3393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6967   -1.7840   -0.1049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9456   -2.9889    0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -2.9821   -1.0339 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0864   -3.7807   -0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.9434   -1.1653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -2.9980   -2.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2910   -4.2870   -2.9798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -1.9280   -3.2692 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0713   -2.3343   -3.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878   -1.8169   -4.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4401   -2.7390   -5.1852 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440   -0.4602   -5.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441   -0.1057   -6.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6376    0.2671   -4.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183   -0.4477   -2.7962 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5699   -0.0456   -1.7860 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3404   -0.6495   -2.2400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598    1.5414   -1.6994 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4914    2.1565   -2.8194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    1.9835   -0.3206 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7924    2.2640    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    3.4810    0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    4.3468   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4491    3.6511    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898    2.7214    2.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759    2.9034    3.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    4.1078    4.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0753    4.2388    5.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9164    3.1615    5.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141    3.3165    6.2156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593    1.9440    4.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6626    0.9724    4.9690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5557   -0.2735    4.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    1.8186    3.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6475    2.6083    2.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3208    3.2135    1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    0.5498    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   -0.0501    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526   -0.7160    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -0.8639   -2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880   -3.1297   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9611   -2.6246   -3.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544   -4.8975   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6301   -4.3967   -3.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118   -6.6687   -1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6211   -7.7692   -3.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1435   -6.2089   -3.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -5.8062   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9989   -7.1765   -2.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945   -7.3565   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -7.7925   -0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7537   -8.7416   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.6857    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.2237    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.6131    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1340   -4.6664   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2014   -4.1252    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1289   -2.7032   -2.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0875    0.9415   -6.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4511    3.2460   -2.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5392    1.7941   -2.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    2.8937   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    4.6047    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2825    1.7609    2.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3864    4.9528    3.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2148    5.1702    5.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3775    2.4564    6.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7094   -0.1500    3.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5957   -0.7560    4.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3475   -0.9281    4.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5764    0.8884    3.1499 H   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

C₄₀H₄₆O₁₂

Average Mass

718.7960 Da

Monoisotopic Mass

718.29893 Da

IUPAC Name

(1R,2S,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trien-1-yl]-5-oxo-16-(prop-1-en-2-yl)-9,13,15,19-tetraoxahexacyclo[12.4.1.0^{1,11}.0^{2,6}.0^{8,10}.0^{12,16}]nonadec-3-en-17-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])[H])[C@@]34O[C@@]5(O[C@]([H])([C@]3([H])[C@]3([H])O[C@]3(C([H])([H])O[H])[C@@]([H])(O[H])[C@]3(O[H])C(=O)C(=C([H])[C@]43[H])C([H])([H])[H])[C@]2(O5)C(=C([H])[H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C40H46O12/c1-7-8-9-10-11-12-13-18-37-50-34-30-33-36(21-41,49-33)35(45)38(46)28(19-23(4)31(38)44)40(30,52-37)24(5)32(39(34,51-37)22(2)3)48-29(43)17-15-25-14-16-26(42)27(20-25)47-6/h9-20,24,28,30,32-35,41-42,45-46H,2,7-8,21H2,1,3-6H3/b10-9+,12-11+,17-15+,18-13+/t24-,28+,30+,32-,33+,34-,35-,36+,37-,38-,39+,40+/m1/s1

InChI Key

KLVLIYNTYQQBHI-NATRBWJISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Daphne acutiloba Rehd	JEOL database	Huang, S. Z., et al, Phytochem. 75, 99 (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	4.3	ALOGPS
logP	5.21	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.86	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	173.74 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	191.9 m³·mol⁻¹	ChemAxon
Polarizability	76.75 Å³	ChemAxon
Number of Rings	7	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

Huang, S. Z., et al. (2012). Huang, S. Z., et al, Phytochem. 75, 99 (2012). Phytochem..

Showing NP-Card for acutilobin C (NP0041124)

MOL for NP0041124 (acutilobin C)

3D MOL for NP0041124 (acutilobin C)

3D SDF for NP0041124 (acutilobin C)

3D-SDF for NP0041124 (acutilobin C)

PDB for NP0041124 (acutilobin C)

3D PDB for NP0041124 (acutilobin C)

SMILES for NP0041124 (acutilobin C)

INCHI for NP0041124 (acutilobin C)

Structure for NP0041124 (acutilobin C)

3D Structure for NP0041124 (acutilobin C)