NP-MRD: Showing NP-Card for Syzygioblane H (NP0341872)

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Record Information

Version

2.0

Created at

2024-10-09 04:48:03 UTC

Updated at

2025-07-30 22:15:42 UTC

NP-MRD ID

NP0341872

Natural Product DOI

https://doi.org/10.57994/3360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Syzygioblane H

Description

Based on a literature review very few articles have been published on Syzygioblane H.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02112320122D          

 41 47  0  0  1  0            999 V2000
    1.5243   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2577    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5504   -0.3304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3450   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4735   -1.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1574   -1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.7550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1240   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    0.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8297    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6421    1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6652    2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3840    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    0.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5077    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    0.7196    0.0000 C   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
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35  3  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END


  Mrv2104 02112320122D          

 41 47  0  0  1  0            999 V2000
    1.5243   -1.6769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5868   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    0.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2577    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9990    0.4606    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5504   -0.3304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3450   -0.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -0.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4735   -1.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941   -0.5694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1574   -1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -0.7550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1240   -1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8996   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883   -2.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471   -0.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735    0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825    0.8177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8297    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6421    1.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511    1.6321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6652    2.4278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5934    1.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9954    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015   -0.2093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3840    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -0.8386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2915   -0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.7967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    0.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5077    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3964    1.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    2.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2593    0.7196    0.0000 C   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
  2  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 22 23  1  1  0  0  0
 21 24  1  6  0  0  0
 21 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 28  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 31  1  1  0  0  0
 29 32  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  2  0  0  0  0
  5 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35  3  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341872

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@@]3(O)C4=C(O)C[C@H](O[C@@]44C[C@]5(CC[C@@H](O)[C@](C)(CC[C@H]1C(C)C)[C@@]25[H])[C@]3(C)C(=O)[C@]4(C)O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O7/c1-17(2)19-11-13-27(3)22(34)12-14-30-16-31-24(20(33)15-21(38-31)18-9-7-6-8-10-18)32(37,39-23(19)25(27)30)28(30,4)26(35)29(31,5)36/h6-10,17,19,21-23,25,33-34,36-37H,11-16H2,1-5H3/t19-,21-,22+,23-,25+,27-,28-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
BTCKIFBOOWLMRJ-OBKWMLSXSA-N

> <FORMULA>
C32H42O7

> <MOLECULAR_WEIGHT>
538.681

> <EXACT_MASS>
538.293053692

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
58.57791337479194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,5S,7S,11S,13S,14S,17R,18R,21S)-4,9,11,18-tetrahydroxy-2,4,17-trimethyl-7-phenyl-14-(propan-2-yl)-6,12-dioxahexacyclo[11.7.1.1^{1,5}.0^{2,11}.0^{5,10}.0^{17,21}]docos-9-en-3-one

> <JCHEM_LOGP>
3.715640577999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.278041119578187

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.794935491593521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.931283086515359

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
144.84409999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,5S,7S,11S,13S,14S,17R,18R,21S)-4,9,11,18-tetrahydroxy-14-isopropyl-2,4,17-trimethyl-7-phenyl-6,12-dioxahexacyclo[11.7.1.1^{1,5}.0^{2,11}.0^{5,10}.0^{17,21}]docos-9-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-FEB-23         0                                  
HETATM    1  O   UNK     0       2.845  -3.130   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.314  -1.555   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.693  -0.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.095  -0.876   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.888   0.623   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.481   1.555   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.865   0.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.027  -0.617   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.511  -0.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.695  -1.663   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.884  -3.317   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.365  -2.041   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.722  -1.063   0.000  0.00  0.00           C+0
HETATM   14  H   UNK     0      -4.027  -2.546   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      -5.277  -1.409   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.831  -2.998   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.279  -3.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.391  -4.532   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.435  -0.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.110   1.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.634   1.526   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.415   0.459   0.000  0.00  0.00           C+0
HETATM   23  H   UNK     0      -3.065   1.933   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0      -5.933   2.543   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.389   3.047   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.975   4.532   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.974   3.561   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.858   2.503   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.869  -0.391   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.583   0.782   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.335  -1.565   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.544  -1.768   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.771  -3.354   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.083   1.554   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.486   0.983   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.681   1.913   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.473   3.413   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.668   4.343   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.071   3.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       7.279   2.273   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.084   1.343   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   35                                                       
CONECT    4    2    5   10                                                  
CONECT    5    4    6   29   34                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   22   28                                             
CONECT    8    7    9   10   32                                             
CONECT    9    8                                                            
CONECT   10    8    4   11   12                                             
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   15   22                                             
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   24   25                                             
CONECT   22   21    7   13   23                                             
CONECT   23   22                                                            
CONECT   24   21                                                            
CONECT   25   21   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27    7                                                       
CONECT   29    5   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29    8   33                                                  
CONECT   33   32                                                            
CONECT   34    5   35                                                       
CONECT   35   34    3   36                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₇

Average Mass

538.6810 Da

Monoisotopic Mass

538.29305 Da

IUPAC Name

(1S,2R,4R,5S,7S,11S,13S,14S,17R,18R,21S)-4,9,11,18-tetrahydroxy-2,4,17-trimethyl-7-phenyl-14-(propan-2-yl)-6,12-dioxahexacyclo[11.7.1.1^{1,5}.0^{2,11}.0^{5,10}.0^{17,21}]docos-9-en-3-one

Traditional Name

(1S,2R,4R,5S,7S,11S,13S,14S,17R,18R,21S)-4,9,11,18-tetrahydroxy-14-isopropyl-2,4,17-trimethyl-7-phenyl-6,12-dioxahexacyclo[11.7.1.1^{1,5}.0^{2,11}.0^{5,10}.0^{17,21}]docos-9-en-3-one

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@@]3(O)C4=C(O)C[C@H](O[C@@]44C[C@]5(CC[C@H](O)[C@](C)(CC[C@@H]1C(C)C)[C@]25[H])[C@]3(C)C(=O)[C@]4(C)O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H42O7/c1-17(2)19-11-13-27(3)22(34)12-14-30-16-31-24(20(33)15-21(38-31)18-9-7-6-8-10-18)32(37,39-23(19)25(27)30)28(30,4)26(35)29(31,5)36/h6-10,17,19,21-23,25,33-34,36-37H,11-16H2,1-5H3/t19-,21+,22+,23+,25+,27+,28?,29+,30+,31+,32+/m1/s1

InChI Key

BTCKIFBOOWLMRJ-QOFBJHGYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
H2BC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
HMQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	kngoto@p.kanazawa-u.ac.jp	Kanazawa University	Kyoko Nakagawa-Goto	2024-10-09	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Syzygium oblanceolatum		Not Available

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	3.72	ChemAxon
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.84 m³·mol⁻¹	ChemAxon
Polarizability	58.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Syzygioblane H (NP0341872)

MOL for NP0341872 (Syzygioblane H)

3D MOL for NP0341872 (Syzygioblane H)

3D SDF for NP0341872 (Syzygioblane H)

3D-SDF for NP0341872 (Syzygioblane H)

PDB for NP0341872 (Syzygioblane H)

3D PDB for NP0341872 (Syzygioblane H)

SMILES for NP0341872 (Syzygioblane H)

INCHI for NP0341872 (Syzygioblane H)

Structure for NP0341872 (Syzygioblane H)

3D Structure for NP0341872 (Syzygioblane H)