NP-MRD: Showing NP-Card for (1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate (NP0216270)

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Record Information

Version

1.0

Created at

2022-09-05 16:09:36 UTC

Updated at

2022-09-05 16:09:37 UTC

NP-MRD ID

NP0216270

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate

Description

(1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate is found in Ophioparma ventosa.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218092D          

 45 50  0  0  1  0            999 V2000
   -0.2438   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4658   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1061   -0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  4 12  1  0  0  0  0
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 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 39 45  1  6  0  0  0
M  END

     RDKit          3D

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 20 66  1  0
 21 67  1  6
 22 68  1  0
 22 69  1  0
 23 70  1  0
 23 71  1  0
 25 72  1  0
 25 73  1  0
 25 74  1  0
 29 80  1  6
 28 78  1  0
 28 79  1  0
 27 76  1  0
 27 77  1  0
 26 75  1  1
 43100  1  0
 43101  1  0
 41 99  1  0
 40 98  1  0
 30 81  1  1
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 34 87  1  6
 35 88  1  0
 35 89  1  0
 35 90  1  0
 36 91  1  0
 37 92  1  0
 37 93  1  0
 37 94  1  0
 38 95  1  0
 38 96  1  0
 38 97  1  0
M  END


  Mrv1652309052218092D          

 45 50  0  0  1  0            999 V2000
   -0.2438   -2.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6392   -2.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2481   -2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346   -2.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6435   -1.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300   -1.9471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0389   -1.3904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4658   -0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750   -1.5081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1061   -0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3196    0.1031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0702    0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    1.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911    0.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6019    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    0.6223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5955    1.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4150    1.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    0.8900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3522    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5541    0.1571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1341   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.7563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3336    1.3363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1293    1.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7114    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5024    3.5125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7068    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0892    4.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8802    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7203   -0.0995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8043   -0.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -1.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.4445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3513   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -1.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386   -0.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 26 39  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 16 43  1  0  0  0  0
 42 44  1  6  0  0  0
 44 45  1  0  0  0  0
 39 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0216270

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=CC(OC)=CC(O)=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@]33OO[C@@]2(C1)C=C3)[C@H](C)\C=C\[C@H](C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3/b12-11+/t25-,26+,28-,30+,32-,33+,36+,37+,38+,39-/m0/s1

> <INCHI_KEY>
VHFKNSGHCDZIJC-FJFSQBTASA-N

> <FORMULA>
C39H56O6

> <MOLECULAR_WEIGHT>
620.871

> <EXACT_MASS>
620.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.08188428316282

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate

> <JCHEM_LOGP>
10.434560828333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.741334201782033

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05530505440426

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
179.33340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.455  -5.358   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.592  -4.319   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.060  -4.784   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.196  -3.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.665  -4.209   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.801  -3.170   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.269  -3.635   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -9.406  -2.595   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.469  -1.666   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.001  -1.201   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.669   0.302   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -3.865  -2.241   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.396  -1.776   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.260  -2.815   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -2.065  -0.272   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.596   0.193   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.131   1.691   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.426   1.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.597   0.787   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.990   2.276   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.177   1.162   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.845   2.606   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.375   2.889   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.341   1.661   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.124   2.988   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.634   0.293   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.717  -0.802   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.093  -0.111   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.861   1.412   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.956   2.494   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.441   2.087   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.566   3.984   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.661   5.067   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.271   6.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.786   6.964   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.366   7.639   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.976   9.129   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.852   7.232   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.078  -0.186   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.235  -1.764   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.664  -1.984   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.267  -0.830   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.656  -0.773   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       2.537  -2.256   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       3.619  -0.870   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    4   13                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   43                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   42                                             
CONECT   20   19                                                            
CONECT   21   19   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   29                                             
CONECT   25   24                                                            
CONECT   26   24   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   26   21   40   45                                             
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   19   43   44                                             
CONECT   43   42   16                                                       
CONECT   44   42   45                                                       
CONECT   45   44   39                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₆O₆

Average Mass

620.8710 Da

Monoisotopic Mass

620.40769 Da

IUPAC Name

(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate

Traditional Name

(1S,2S,5R,6R,9R,10R,13S,15S)-5-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0^{1,9}.0^{2,6}.0^{10,15}]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate

CAS Registry Number

Not Available

SMILES

CCCC1=CC(OC)=CC(O)=C1C(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](CC[C@@H]4[C@]33OO[C@@]2(C1)C=C3)[C@H](C)\C=C\[C@H](C)C(C)C

InChI Identifier

InChI=1S/C39H56O6/c1-9-10-27-21-29(42-8)22-31(40)34(27)35(41)43-28-15-18-37(7)33-16-17-36(6)30(26(5)12-11-25(4)24(2)3)13-14-32(36)39(33)20-19-38(37,23-28)44-45-39/h11-12,19-22,24-26,28,30,32-33,40H,9-10,13-18,23H2,1-8H3/b12-11+/t25-,26+,28-,30+,32-,33+,36+,37+,38+,39-/m0/s1

InChI Key

VHFKNSGHCDZIJC-FJFSQBTASA-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
Ophioparma ventosa	LOTUS Database	35616633

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	10.43	ChemAxon
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	74.22 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	179.33 m³·mol⁻¹	ChemAxon
Polarizability	73.08 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	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate (NP0216270)

MOL for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

3D MOL for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

3D SDF for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

3D-SDF for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

PDB for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

3D PDB for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

SMILES for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

INCHI for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

Structure for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)

3D Structure for NP0216270 ((1s,2s,5r,6r,9r,10r,13s,15s)-5-[(2r,3e,5r)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.0¹,⁹.0²,⁶.0¹⁰,¹⁵]nonadec-18-en-13-yl 2-hydroxy-4-methoxy-6-propylbenzoate)