NP-MRD: Showing NP-Card for (2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid (NP0174670)

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Record Information

Version

1.0

Created at

2022-09-03 11:57:27 UTC

Updated at

2022-09-03 11:57:27 UTC

NP-MRD ID

NP0174670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid

Description

Pelliatin belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others. (2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid is found in Pellia epiphylla. Based on a literature review very few articles have been published on Pelliatin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213572D          

 52 57  0  0  1  0            999 V2000
   11.8880    4.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088    3.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7926    3.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0080    2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9328    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7550    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429   -0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 35 47  1  0  0  0  0
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  2 48  1  0  0  0  0
 31 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END

     RDKit          3D

 80 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309032213572D          

 52 57  0  0  1  0            999 V2000
   11.8880    4.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3088    3.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9328    1.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7550    1.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2250    0.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8728    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429   -0.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0506    0.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6985   -0.6899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5806    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9483    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   -0.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1151    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435    0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485   -0.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4363   -0.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5745   -1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    1.0761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8961    0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5736   -0.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736    0.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3461    1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6164    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4370    2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6995    3.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9714    3.7476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2191    4.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9609    4.4120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4661    5.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2957    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201    7.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4766    6.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6096    5.9291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1043    5.2690    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9235    5.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0669    6.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7800    4.5104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6106    4.3119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9555    1.8907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7635    2.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230    2.8407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 47  1  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  1  0  0  0
  2 48  1  0  0  0  0
 31 49  1  0  0  0  0
 21 49  1  0  0  0  0
 49 50  1  1  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0174670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)[C@H]1OC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4[C@H]([C@@H]3C(O)=O)C3=CC=C(OC4=C(O)C(O)=CC=C4\C=C/C(=O)O[C@H]12)C(O)=C3)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22?,24-,27-,28-,31-,32+/m1/s1

> <INCHI_KEY>
BEPFHQSEYZAOPU-BVUJGAAESA-N

> <FORMULA>
C35H28O17

> <MOLECULAR_WEIGHT>
720.592

> <EXACT_MASS>
720.132649442

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
66.73841044639234

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1^{2,10}.0^{3,8}.0^{13,18}.0^{23,28}]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.3960278923333336

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.513353938750832

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.852358913879238

> <JCHEM_PKA_STRONGEST_BASIC>
-6.2945046170887915

> <JCHEM_POLAR_SURFACE_AREA>
287.27

> <JCHEM_REFRACTIVITY>
174.74920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1^{2,10}.0^{3,8}.0^{13,18}.0^{23,28}]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  O   UNK     0      22.191   8.255   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.110   7.158   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.013   5.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.415   4.345   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.274   2.763   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      23.809   2.890   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.687   1.624   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      24.029   0.232   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      24.907  -1.034   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      22.495   0.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      21.837  -1.288   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      21.617   1.370   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.437   0.222   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      18.843  -0.090   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.477   1.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.015   1.918   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.761   0.983   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.144  -0.558   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.614  -1.086   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      17.872  -2.604   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.442   2.009   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.873   1.813   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.392   0.350   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.885   0.034   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.404  -1.429   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.858   1.182   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.351   0.867   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.339   2.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.846   2.960   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.351   4.428   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.882   4.753   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.372   6.271   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.013   6.996   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.342   7.503   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.727   8.236   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.803   9.468   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.409  10.884   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.485  12.116   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      16.091  13.532   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      13.956  11.933   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      17.938  11.068   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      18.861   9.835   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.390  10.019   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      21.314   8.787   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      20.996  11.435   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      22.525  11.619   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.256   8.419   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      19.806   8.049   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.850   3.529   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.359   3.841   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      17.382   2.690   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      16.843   5.303   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   48                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    5   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14   20                                                  
CONECT   20   19                                                            
CONECT   21   17   22   49                                                  
CONECT   22   21   23   29                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   22   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   49                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   47                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45                                                            
CONECT   47   42   35   48                                                  
CONECT   48   47    2                                                       
CONECT   49   31   21   50                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₈O₁₇

Average Mass

720.5920 Da

Monoisotopic Mass

720.13265 Da

IUPAC Name

(2R,13R,17R,18S,21Z,35S)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1^{2,10}.0^{3,8}.0^{13,18}.0^{23,28}]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC(O)[C@H]1OC(=C[C@H]2OC(=O)C3=CC4=CC(O)=C(O)C=C4[C@H]([C@@H]3C(O)=O)C3=CC=C(OC4=C(O)C(O)=CC=C4\C=C/C(=O)O[C@H]12)C(O)=C3)C(O)=O

InChI Identifier

InChI=1S/C35H28O17/c36-12-22(41)31-32-24(11-25(50-31)33(44)45)51-35(48)17-7-15-9-19(38)20(39)10-16(15)27(28(17)34(46)47)14-2-5-23(21(40)8-14)49-30-13(3-6-26(42)52-32)1-4-18(37)29(30)43/h1-11,22,24,27-28,31-32,36-41,43H,12H2,(H,44,45)(H,46,47)/b6-3-/t22?,24-,27-,28-,31-,32+/m1/s1

InChI Key

BEPFHQSEYZAOPU-BVUJGAAESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Pellia epiphylla	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan lactones. These are lignans that contain a lactone moiety. They include 1-aryltetralin lactones, dibenzylbutyrolactone lignans, and podophyllotoxins, among others.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan lactones

Sub Class

Not Available

Direct Parent

Lignan lactones

Alternative Parents

Substituents

Lignan lactone
1-aryltetralin lignan
2-naphthalenecarboxylic acid or derivatives
2-naphthalenecarboxylic acid
Tetracarboxylic acid or derivatives
Macrolide
2-naphthol
Diaryl ether
Naphthalene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Lactone
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Carboxylic acid
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxygen compound
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.96	ALOGPS
logP	2.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.85	ChemAxon
pKa (Strongest Basic)	-6.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	287.27 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	174.75 m³·mol⁻¹	ChemAxon
Polarizability	66.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101688822

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid (NP0174670)

MOL for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

3D MOL for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

3D SDF for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

3D-SDF for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

PDB for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

3D PDB for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

SMILES for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

INCHI for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

Structure for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)

3D Structure for NP0174670 ((2r,13r,17r,18s,21z,35s)-17-(1,2-dihydroxyethyl)-5,6,26,27,34-pentahydroxy-11,20-dioxo-12,16,19,29-tetraoxahexacyclo[28.2.2.1²,¹⁰.0³,⁸.0¹³,¹⁸.0²³,²⁸]pentatriaconta-1(32),3,5,7,9,14,21,23,25,27,30,33-dodecaene-15,35-dicarboxylic acid)