NP-MRD: Showing NP-Card for (1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione (NP0228327)

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Record Information

Version

2.0

Created at

2022-09-06 07:56:34 UTC

Updated at

2022-09-06 07:56:34 UTC

NP-MRD ID

NP0228327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209562D          

 48 52  0  0  1  0            999 V2000
   -0.8154   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6569   -1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0282    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7590    1.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8667    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8086   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3092   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8305    0.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5191   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2358   -1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1846    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3238    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4632    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    3.1052    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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  6 18  1  0  0  0  0
 18 19  1  1  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 20  1  6  0  0  0
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 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 38  1  0  0  0  0
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 41 42  1  0  0  0  0
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 33 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END

     RDKit          3D

 96100  0  0  0  0  0  0  0  0999 V2000
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    3.8574   -0.1891    0.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5662   -0.9596   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 77  1  0
 31 78  1  0
 31 79  1  0
 36 82  1  0
 36 83  1  0
 36 84  1  0
 38 85  1  0
 38 86  1  0
 38 87  1  0
M  END


  Mrv1652309062209562D          

 48 52  0  0  1  0            999 V2000
   -0.8154   -2.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1589   -2.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5147   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1252   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -0.5714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6569   -1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9157   -1.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0862    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0105    0.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4757    0.7896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2592    1.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054    1.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    0.5383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1894    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8449   -0.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0282    0.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1337    1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8667    2.2071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7477    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3982   -0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2147    0.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325   -1.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3092   -1.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6604   -0.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8305    0.1168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5191   -0.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297   -0.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.3823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5457   -2.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3238    1.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6177    1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8798    0.9403    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4632    1.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420    2.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    3.1052    0.0000 C   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  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16  4  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 20  1  6  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 41 44  2  0  0  0  0
 44 45  1  0  0  0  0
 33 45  1  0  0  0  0
 22 45  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0228327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C[C@@]2(CC=C)[C@H]([C@H]3C(C[C@H]4C[C@H]5C(CC=C)=C[C@]4(OC)C(=O)C5(OC)OC)=C[C@]2(OC)C(=O)C3(OC)OC)C(OC)(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H48O12/c1-12-14-21-18-32(41-4)23(17-24(21)34(43-6,44-7)29(32)38)16-22-19-33(42-5)30(39)35(45-8,46-9)26(22)27-31(33,15-13-2)20-25(40-3)28(37)36(27,47-10)48-11/h12-13,18-20,23-24,26-27H,1-2,14-17H2,3-11H3/t23-,24-,26+,27-,31-,32+,33+/m0/s1

> <INCHI_KEY>
QZFYHYBDKPJOEH-GQHCSKRNSA-N

> <FORMULA>
C36H48O12

> <MOLECULAR_WEIGHT>
672.768

> <EXACT_MASS>
672.314576986

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
69.66319019204224

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,7S,8R)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1S,2R,4S)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0^{2,7}]dodeca-5,11-diene-4,9-dione

> <JCHEM_LOGP>
4.782271861999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4201000243423176

> <JCHEM_POLAR_SURFACE_AREA>
134.28

> <JCHEM_REFRACTIVITY>
177.6138

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,8R)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1S,2R,4S)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0^{2,7}]dodeca-5,11-diene-4,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.522  -4.719   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.297  -3.786   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.508  -2.130   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.961  -0.500   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.100  -1.536   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.567  -1.067   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.959  -2.003   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.443  -3.532   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.894   0.438   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.620   0.786   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.755   1.474   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.531   2.178   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.084   1.937   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.183   3.273   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.341   5.011   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.288   1.005   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.220   0.504   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.715   0.216   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.577  -0.915   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.053   0.057   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.250   1.920   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.417   2.283   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.618   4.120   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.396   5.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.702   1.435   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.917   2.935   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.610  -0.103   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.134   0.810   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.243  -0.630   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       3.047  -1.904   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.444  -3.683   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.233  -0.792   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.550   0.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.836  -0.630   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.535  -1.639   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.408  -3.191   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.307  -2.580   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.019  -3.892   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.213   0.059   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.945   0.560   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       4.305   1.596   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.204   2.086   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.018   3.518   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.020   2.444   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.642   1.755   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.865   3.556   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.265   5.089   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.872   5.796   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9   18                                             
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   14   16                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14                                                            
CONECT   16   11    4   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17    6   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   25   45                                             
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   30   32                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30                                                            
CONECT   32   27   20   33                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33   35   37   39                                             
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37                                                            
CONECT   39   34   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   33   22   46                                             
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₈O₁₂

Average Mass

672.7680 Da

Monoisotopic Mass

672.31458 Da

IUPAC Name

(1S,2S,7S,8R)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1S,2R,4S)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0^{2,7}]dodeca-5,11-diene-4,9-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C[C@@]2(CC=C)[C@H]([C@H]3C(C[C@H]4C[C@H]5C(CC=C)=C[C@]4(OC)C(=O)C5(OC)OC)=C[C@]2(OC)C(=O)C3(OC)OC)C(OC)(OC)C1=O

InChI Identifier

InChI=1S/C36H48O12/c1-12-14-21-18-32(41-4)23(17-24(21)34(43-6,44-7)29(32)38)16-22-19-33(42-5)30(39)35(45-8,46-9)26(22)27-31(33,15-13-2)20-25(40-3)28(37)36(27,47-10)48-11/h12-13,18-20,23-24,26-27H,1-2,14-17H2,3-11H3/t23-,24-,26+,27-,31-,32+,33+/m0/s1

InChI Key

QZFYHYBDKPJOEH-GQHCSKRNSA-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
Asarum fauriei	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	4.78	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	134.28 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	177.61 m³·mol⁻¹	ChemAxon
Polarizability	69.66 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

LOTUS database [Link]

Showing NP-Card for (1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione (NP0228327)

MOL for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

3D MOL for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

3D SDF for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

3D-SDF for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

PDB for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

3D PDB for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

SMILES for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

INCHI for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

Structure for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)

3D Structure for NP0228327 ((1s,2s,7s,8r)-3,3,5,8,10,10-hexamethoxy-7-(prop-2-en-1-yl)-11-{[(1s,2r,4s)-1,8,8-trimethoxy-7-oxo-5-(prop-2-en-1-yl)bicyclo[2.2.2]oct-5-en-2-yl]methyl}tricyclo[6.2.2.0²,⁷]dodeca-5,11-diene-4,9-dione)