NP-MRD: Showing NP-Card for polysperlignan E (NP0036559)

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Record Information

Version

2.0

Created at

2021-06-20 19:42:02 UTC

Updated at

2021-06-30 00:08:16 UTC

NP-MRD ID

NP0036559

Secondary Accession Numbers

None

Natural Product Identification

Common Name

polysperlignan E

Provided By

JEOL Database JEOL Logo

Description

polysperlignan E is found in Kadsura polysperma. polysperlignan E was first documented in 2012 (Dong, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121423D          

 87 91  0  0  0  0            999 V2000
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   -2.0313   -0.8108   -4.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4911   -0.6877   -3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.4776   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0287   -1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.5365   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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    2.6353   -4.2840   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -3.6329   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.2369   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.3735   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -3.9452   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.4025   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.0524    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    4.9659    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    5.0888    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    5.0494    5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    3.9216    6.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    2.8409    5.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.8771    3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.8606   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.7921   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    3.5347   -4.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.9149   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    3.0708   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    3.7493   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    3.3815   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    4.6917   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.3373    4.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.1228    4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0
 46 45  1  0
 45 12  1  0
 10 11  1  0
  9  8  1  0
 40 35  1  0
 18 29  1  0
 12 13  1  0
  8 43  1  0
 13 16  2  0
 29 41  1  0
 43 41  1  0
 35 36  2  0
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 29 30  1  0
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  1  2  1  0
  2  3  2  0
  3  5  1  0
 16  9  1  0
  5  6  2  0
 39 40  2  0
  3  4  1  0
  9 10  2  0
 31 33  1  0
 11 47  1  0
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 40 77  1  0
 10 56  1  0
 19 60  1  0
 46 86  1  0
 46 87  1  0
  8 55  1  1
 29 70  1  6
 43 82  1  1
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 33 71  1  0
 34 72  1  0
M  END


  Mrv1652306202121423D          

 87 91  0  0  0  0            999 V2000
   -2.1264   -1.6512   -5.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.8108   -4.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0339   -0.3817   -3.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4911   -0.6877   -3.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7709    0.4776   -2.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    1.0287   -1.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.5365   -2.2032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    1.2936   -1.0331 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2066    0.5180   -0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4633    0.7065    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3664    0.1209    2.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397   -0.6452    1.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -0.8724    0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -1.5501    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -2.8126    0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968   -0.2906   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.5240   -1.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.5066   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1056    0.1817   -4.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225   -1.1161   -4.5652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4554   -1.2215   -5.8593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8941   -2.2677   -6.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.1377   -3.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5313   -3.4397   -4.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790   -4.1422   -3.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1282   -1.8326   -2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6645   -2.8594   -1.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176   -3.1015   -1.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    1.9680   -2.3060 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3342    2.0410   -0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0175    3.1477   -0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883    4.1060   -1.2961 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3434    3.0072    0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    4.0300    1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2087    3.9629    2.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    4.5876    3.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    4.5676    4.7660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8583    3.9338    5.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6872    3.3237    5.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611    3.3414    3.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561    2.8205   -2.4887 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0132    2.7518   -3.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    2.6969   -1.3643 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6789    3.6840   -1.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491   -1.0736    2.9526 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -0.5181    4.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2545    0.2612    3.5888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1494   -1.8296   -6.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2870    1.3275    1.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -3.4616    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -3.3020    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228   -2.7018    1.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4888    0.9635   -4.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -1.9959   -7.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -2.3903   -6.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -3.2029   -6.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836   -5.1315   -4.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353   -4.2840   -2.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -3.6329   -3.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.2369   -1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -3.3735   -2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0279   -3.9452   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6270    2.4025   -2.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.0524    1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1173    4.9659    1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431    5.0888    2.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6116    5.0494    5.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1117    3.9216    6.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    2.8409    5.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    2.8771    3.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    3.8606   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4510    1.7921   -4.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    3.5347   -4.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    2.9149   -4.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464    3.0708   -0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    3.7493   -0.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2986    3.3815   -2.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2969    4.6917   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146   -1.3373    4.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.1228    4.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
 47 46  1  0  0  0  0
 46 45  1  0  0  0  0
 45 12  1  0  0  0  0
 10 11  1  0  0  0  0
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 40 35  1  0  0  0  0
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 13 16  2  0  0  0  0
 29 41  1  0  0  0  0
 43 41  1  0  0  0  0
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  8  7  1  0  0  0  0
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 13 14  1  0  0  0  0
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 31 32  2  0  0  0  0
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 17 16  1  0  0  0  0
 20 21  1  0  0  0  0
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 19 18  1  0  0  0  0
 12 11  2  0  0  0  0
 38 39  1  0  0  0  0
 36 37  1  0  0  0  0
  7  5  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
 16  9  1  0  0  0  0
  5  6  2  0  0  0  0
 39 40  2  0  0  0  0
  3  4  1  0  0  0  0
  9 10  2  0  0  0  0
 31 33  1  0  0  0  0
 11 47  1  0  0  0  0
 33 34  2  0  0  0  0
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 19 60  1  0  0  0  0
 46 86  1  0  0  0  0
 46 87  1  0  0  0  0
  8 55  1  1  0  0  0
 29 70  1  6  0  0  0
 43 82  1  1  0  0  0
 41 78  1  6  0  0  0
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 15 57  1  0  0  0  0
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 28 67  1  0  0  0  0
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 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
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  1 50  1  0  0  0  0
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  4 52  1  0  0  0  0
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 33 71  1  0  0  0  0
 34 72  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036559

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H40O10/c1-9-20(2)37(39)47-32-22(4)21(3)31(46-28(38)16-15-23-13-11-10-12-14-23)24-17-26(40-5)33(41-6)35(42-7)29(24)30-25(32)18-27-34(36(30)43-8)45-19-44-27/h9-18,21-22,31-32H,19H2,1-8H3/b16-15+,20-9+/t21-,22+,31+,32+/m0/s1

> <INCHI_KEY>
DHKOFLWROPIHJS-OSIOVZKASA-N

> <FORMULA>
C37H40O10

> <MOLECULAR_WEIGHT>
644.717

> <EXACT_MASS>
644.262147488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.57296850826499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl (2E)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
7.5804252603333335

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.199126780822615

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000002

> <JCHEM_REFRACTIVITY>
175.66779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl (2E)-2-methylbut-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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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      -2.126  -1.651  -5.745  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.031  -0.811  -4.513  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.034  -0.382  -3.721  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.491  -0.688  -3.922  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.771   0.478  -2.521  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.676   1.029  -1.909  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.452   0.537  -2.203  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.108   1.294  -1.033  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.207   0.518  -0.069  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.463   0.707   1.312  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.366   0.121   2.241  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.440  -0.645   1.871  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.727  -0.872   0.535  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.852  -1.550   0.130  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.019  -2.813   0.770  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.897  -0.291  -0.468  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.230  -0.524  -1.892  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.714   0.507  -2.729  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.106   0.182  -4.050  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.022  -1.116  -4.565  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.455  -1.222  -5.859  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.894  -2.268  -6.642  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.569  -2.138  -3.734  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.531  -3.440  -4.169  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.679  -4.142  -3.684  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.128  -1.833  -2.433  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.665  -2.859  -1.632  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.718  -3.102  -1.888  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.848   1.968  -2.306  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.334   2.041  -0.955  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.018   3.148  -0.594  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.288   4.106  -1.296  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.343   3.007   0.839  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.884   4.030   1.516  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.209   3.963   2.946  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.374   4.588   3.408  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.700   4.568   4.766  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.858   3.934   5.677  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.687   3.324   5.233  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.361   3.341   3.874  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.556   2.821  -2.489  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.013   2.752  -3.923  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.522   2.697  -1.364  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.679   3.684  -1.619  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.149  -1.074   2.953  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.380  -0.518   4.035  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.255   0.261   3.589  0.00  0.00           O+0
HETATM   48  H   UNK     0      -3.149  -1.830  -6.080  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.649  -2.620  -5.569  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.597  -1.155  -6.565  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.009  -0.528  -4.273  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.675  -1.431  -4.701  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.036   0.222  -4.197  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.928  -1.089  -3.001  0.00  0.00           H+0
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HETATM   56  H   UNK     0      -1.287   1.327   1.654  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.570  -3.462   0.082  0.00  0.00           H+0
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HETATM   59  H   UNK     0       3.623  -2.702   1.675  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.489   0.964  -4.706  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.021  -1.996  -7.695  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.821  -2.390  -6.464  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.438  -3.203  -6.481  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.684  -5.131  -4.152  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.635  -4.284  -2.600  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.608  -3.633  -3.965  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.326  -2.237  -1.607  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.898  -3.373  -2.933  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.028  -3.945  -1.264  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.627   2.402  -2.950  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.120   2.052   1.300  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.117   4.966   1.012  0.00  0.00           H+0
HETATM   73  H   UNK     0       6.043   5.089   2.712  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.612   5.049   5.111  0.00  0.00           H+0
HETATM   75  H   UNK     0       5.112   3.922   6.734  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.022   2.841   5.944  0.00  0.00           H+0
HETATM   77  H   UNK     0       2.432   2.877   3.553  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.904   3.861  -2.387  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.451   1.792  -4.150  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.728   3.535  -4.110  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.820   2.915  -4.646  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.046   3.071  -0.445  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.330   3.749  -0.740  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.299   3.381  -2.468  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.297   4.692  -1.815  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.015  -1.337   4.665  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.034   0.123   4.637  0.00  0.00           H+0
CONECT    1    2   48   49   50                                             
CONECT    2    1    3   51                                                  
CONECT    3    2    5    4                                                  
CONECT    4    3   52   53   54                                             
CONECT    5    7    3    6                                                  
CONECT    6    5                                                            
CONECT    7    8    5                                                       
CONECT    8    9   43    7   55                                             
CONECT    9    8   16   10                                                  
CONECT   10   11    9   56                                                  
CONECT   11   10   12   47                                                  
CONECT   12   45   13   11                                                  
CONECT   13   12   16   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   57   58   59                                             
CONECT   16   13   17    9                                                  
CONECT   17   18   26   16                                                  
CONECT   18   29   17   19                                                  
CONECT   19   20   18   60                                                  
CONECT   20   23   21   19                                                  
CONECT   21   20   22                                                       
CONECT   22   21   61   62   63                                             
CONECT   23   26   24   20                                                  
CONECT   24   23   25                                                       
CONECT   25   24   64   65   66                                             
CONECT   26   17   27   23                                                  
CONECT   27   26   28                                                       
CONECT   28   27   67   68   69                                             
CONECT   29   18   41   30   70                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   71                                                  
CONECT   34   33   35   72                                                  
CONECT   35   40   36   34                                                  
CONECT   36   35   37   73                                                  
CONECT   37   38   36   74                                                  
CONECT   38   37   39   75                                                  
CONECT   39   38   40   76                                                  
CONECT   40   35   39   77                                                  
CONECT   41   29   43   42   78                                             
CONECT   42   41   79   80   81                                             
CONECT   43    8   41   44   82                                             
CONECT   44   43   83   84   85                                             
CONECT   45   46   12                                                       
CONECT   46   47   45   86   87                                             
CONECT   47   46   11                                                       
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    2                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56   10                                                            
CONECT   57   15                                                            
CONECT   58   15                                                            
CONECT   59   15                                                            
CONECT   60   19                                                            
CONECT   61   22                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   28                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   29                                                            
CONECT   71   33                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   38                                                            
CONECT   76   39                                                            
CONECT   77   40                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
CONECT   81   42                                                            
CONECT   82   43                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   44                                                            
CONECT   86   46                                                            
CONECT   87   46                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₀O₁₀

Average Mass

644.7170 Da

Monoisotopic Mass

644.26215 Da

IUPAC Name

(8R,9S,10R,11R)-3,4,5,19-tetramethoxy-9,10-dimethyl-8-{[(2E)-3-phenylprop-2-enoyl]oxy}-15,17-dioxatetracyclo[10.7.0.0^{2,7}.0^{14,18}]nonadeca-1(19),2(7),3,5,12,14(18)-hexaen-11-yl (2E)-2-methylbut-2-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=C([H])C([H])=C([H])C([H])=C1[H])C(=O)O[C@@]1([H])C2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C2[H])C2=C(OC([H])([H])[H])C3=C(OC([H])([H])O3)C([H])=C2[C@]([H])(OC(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H40O10/c1-9-20(2)37(39)47-32-22(4)21(3)31(46-28(38)16-15-23-13-11-10-12-14-23)24-17-26(40-5)33(41-6)35(42-7)29(24)30-25(32)18-27-34(36(30)43-8)45-19-44-27/h9-18,21-22,31-32H,19H2,1-8H3/b16-15+,20-9+/t21-,22+,31+,32+/m0/s1

InChI Key

DHKOFLWROPIHJS-OSIOVZKASA-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
Kadsura polysperma	JEOL database	Dong, K., et al, J. Nat. Prod. 75,249 (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	6.07	ALOGPS
logP	7.58	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.98 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	175.67 m³·mol⁻¹	ChemAxon
Polarizability	68.57 Å³	ChemAxon
Number of Rings	5	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

Dong, K., et al. (2012). Dong, K., et al, J. Nat. Prod. 75,249 (2012). J. Nat. Prod..

Showing NP-Card for polysperlignan E (NP0036559)

MOL for NP0036559 (polysperlignan E)

3D MOL for NP0036559 (polysperlignan E)

3D SDF for NP0036559 (polysperlignan E)

3D-SDF for NP0036559 (polysperlignan E)

PDB for NP0036559 (polysperlignan E)

3D PDB for NP0036559 (polysperlignan E)

SMILES for NP0036559 (polysperlignan E)

INCHI for NP0036559 (polysperlignan E)

Structure for NP0036559 (polysperlignan E)

3D Structure for NP0036559 (polysperlignan E)