NP-MRD: Showing NP-Card for Syzygioblane E (NP0341869)

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Record Information

Version

2.0

Created at

2024-10-09 04:46:14 UTC

Updated at

2026-02-04 08:11:17 UTC

NP-MRD ID

NP0341869

Natural Product DOI

https://doi.org/10.57994/3357

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Syzygioblane E

Description

Syzygioblane E belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units. Syzygioblane E was first documented in 2024 (PMID: 39670509). Based on a literature review very few articles have been published on Syzygioblane E.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01062304582D          

 42 48  0  0  1  0            999 V2000
    4.4279    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.5676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7126    1.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    1.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9409    1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1572    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2122    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.4955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9654   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    1.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3873    1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    1.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7484    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    0.3695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7510    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    0.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3103   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    2.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    2.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4465    3.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    4.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 12 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
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 11 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30  8  1  0  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  1  1  0  0  0
 35 34  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
 35 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END


  Mrv2104 01062304582D          

 42 48  0  0  1  0            999 V2000
    4.4279    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1002    0.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    0.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.5676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7126    1.3807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5771    2.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    1.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3567    0.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9835    1.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    1.0018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9409    1.2184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1572    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    0.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2122    1.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4239   -0.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.4955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9654   -0.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    1.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3873    1.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    1.9077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7484    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    3.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8171    2.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0967    1.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3952    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    0.3695    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7510    0.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6176   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8148    0.2189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3103   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694    2.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995    2.4016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4465    3.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    3.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    4.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1403    4.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6151    3.9724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2681    3.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4938    1.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 12 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
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  6  0  0  0
 11 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30  8  1  0  0  0  0
 30 32  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  2  0  0  0  0
  4 34  1  1  0  0  0
 35 34  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
 35 42  1  0  0  0  0
  2 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@]3([H])[C@@]([H])([C@H](CC[C@]3(C)O)C(C)C)[C@]1([H])[C@]21C[C@]23O[C@@H](CC(O)=C2C(=O)[C@@]1(C)C(=O)[C@]3(C)O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O6/c1-16(2)18-11-12-28(3,36)19-13-20-24(23(18)19)31(20)15-32-25(26(34)29(31,4)27(35)30(32,5)37)21(33)14-22(38-32)17-9-7-6-8-10-17/h6-10,16,18-20,22-24,33,36-37H,11-15H2,1-5H3/t18-,19+,20-,22+,23-,24-,28+,29+,30+,31+,32+/m1/s1

> <INCHI_KEY>
ZILRRKDPDMMDOT-OOSHVALOSA-N

> <FORMULA>
C32H40O6

> <MOLECULAR_WEIGHT>
520.666

> <EXACT_MASS>
520.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.268414647987086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,1aS,1bS,2R,3'S,5S,5aS,6aR,8'S,11'R)-5,5',11'-trihydroxy-5,8',11'-trimethyl-3'-phenyl-2-(propan-2-yl)-1b,2,3,4,5,5a,6,6a-octahydro-1aH-2'-oxaspiro[cyclopropa[a]indene-1,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

> <JCHEM_LOGP>
4.0177375023333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.170570282842794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.689469142978782

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6768808516482814

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
143.08799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,1aS,1bS,2R,3'S,5S,5aS,6aR,8'S,11'R)-5,5',11'-trihydroxy-2-isopropyl-5,8',11'-trimethyl-3'-phenyl-1a,1b,2,3,4,5a,6,6a-octahydro-2'-oxaspiro[cyclopropa[a]indene-1,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JAN-23         0                                  
HETATM    1  O   UNK     0       8.265   0.027   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.654   1.713   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.030   1.666   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.974   2.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.197   2.577   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944   4.445   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.476   2.657   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.178   1.397   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.666   0.764   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.703   3.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.004   1.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.490   2.274   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       4.027   2.755   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       5.084   1.003   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       5.996   2.243   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       6.391  -0.049   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.584   0.925   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       7.402  -0.604   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0       7.027   2.361   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0       6.323   3.730   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0       7.992   3.561   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.997   5.238   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.096   6.691   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.259   5.201   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.514   3.326   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.071   1.890   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.106   0.690   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.735   0.196   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       8.619  -1.092   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.388   0.409   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.446  -0.924   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.973   0.417   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.651  -1.239   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.103   4.146   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.652   4.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.300   5.880   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.414   7.140   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.061   8.537   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.595   8.675   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.481   7.415   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.834   6.018   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.388   3.100   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4   32                                                  
CONECT    4    3    5   10   34                                             
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   30                                                  
CONECT    9    8                                                            
CONECT   10    4   11                                                       
CONECT   11   10   12   14   30                                             
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   11   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   12   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   21   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   17   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   11   31    8   32                                             
CONECT   31   30                                                            
CONECT   32   30    3   33                                                  
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   42                                                  
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                                                       
CONECT   42   35    2                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₀O₆

Average Mass

520.6660 Da

Monoisotopic Mass

520.28249 Da

IUPAC Name

(1S,1'S,1aS,1bS,2R,3'S,5S,5aS,6aR,8'S,11'R)-5,5',11'-trihydroxy-5,8',11'-trimethyl-3'-phenyl-2-(propan-2-yl)-1b,2,3,4,5,5a,6,6a-octahydro-1aH-2'-oxaspiro[cyclopropa[a]indene-1,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

Traditional Name

(1S,1'S,1aS,1bS,2R,3'S,5S,5aS,6aR,8'S,11'R)-5,5',11'-trihydroxy-2-isopropyl-5,8',11'-trimethyl-3'-phenyl-1a,1b,2,3,4,5a,6,6a-octahydro-2'-oxaspiro[cyclopropa[a]indene-1,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12C[C@@]3([H])[C@@]([H])([C@H](CC[C@]3(C)O)C(C)C)[C@]1([H])[C@]21C[C@]23O[C@@H](CC(O)=C2C(=O)[C@@]1(C)C(=O)[C@]3(C)O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C32H40O6/c1-16(2)18-11-12-28(3,36)19-13-20-24(23(18)19)31(20)15-32-25(26(34)29(31,4)27(35)30(32,5)37)21(33)14-22(38-32)17-9-7-6-8-10-17/h6-10,16,18-20,22-24,33,36-37H,11-15H2,1-5H3/t18-,19+,20-,22+,23-,24-,28+,29+,30+,31+,32+/m1/s1

InChI Key

ZILRRKDPDMMDOT-OOSHVALOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 600.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150.0, Chloroform-d, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Syzygium oblanceolatum		Not Available
Syzygium oblanceolatum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as sesterterpenoids. These are terpenes composed of five consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesterterpenoids

Direct Parent

Sesterterpenoids

Alternative Parents

Substituents

Sesterterpenoid
Alpha-branched alpha,beta-unsaturated-ketone
Benzenoid
Pyran
Monocyclic benzene moiety
Acyloin
Vinylogous acid
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Cyclic alcohol
Alpha-hydroxy ketone
Acryloyl-group
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	4.02	ChemAxon
pKa (Strongest Acidic)	8.69	ChemAxon
pKa (Strongest Basic)	-0.68	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	143.09 m³·mol⁻¹	ChemAxon
Polarizability	57.27 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 E (NP0341869)

MOL for NP0341869 (Syzygioblane E)

3D MOL for NP0341869 (Syzygioblane E)

3D SDF for NP0341869 (Syzygioblane E)

3D-SDF for NP0341869 (Syzygioblane E)

PDB for NP0341869 (Syzygioblane E)

3D PDB for NP0341869 (Syzygioblane E)

SMILES for NP0341869 (Syzygioblane E)

INCHI for NP0341869 (Syzygioblane E)

Structure for NP0341869 (Syzygioblane E)

3D Structure for NP0341869 (Syzygioblane E)