NP-MRD: Showing NP-Card for syzygioblane B (NP0341866)

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Record Information

Version

2.0

Created at

2024-10-08 09:46:06 UTC

Updated at

2024-10-09 19:46:32 UTC

NP-MRD ID

NP0341866

Natural Product DOI

https://doi.org/10.57994/3354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

syzygioblane B

Description

Syzygioblane B belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. syzygioblane B was first documented in 2024 (PMID: 38728049). Based on a literature review very few articles have been published on syzygioblane B.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01052309582D          

 42 47  0  0  1  0            999 V2000
    0.2712   -0.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1994    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3352   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.0436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5698   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.6308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1865    0.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9321    1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2501    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    4.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7757   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4626    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    2.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.4094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7285    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    2.7218    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  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  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  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 16 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
  5 35  1  1  0  0  0
 36 35  1  0  0  0  0
 36  3  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END


  Mrv2104 01052309582D          

 42 47  0  0  1  0            999 V2000
    0.2712   -0.7273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5836    0.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453    0.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3345    0.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4898    1.3681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1994    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3233    0.3871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3352   -0.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543   -0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598   -0.0436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5698   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351    0.6308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1865    0.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    0.7052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9321    1.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    1.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2501    2.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0663    3.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    4.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    4.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4695   -0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0338    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472    0.0479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7757   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4035    1.6489    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4626    2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693    2.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0337    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207    1.0101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0670    1.4094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7285    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477    2.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    2.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2939    3.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6324    2.7218    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  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 12 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  6  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  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  1  0  0  0
 16 23  1  6  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
  4 28  1  0  0  0  0
 28 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  1  0  0  0
 30 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
  5 35  1  1  0  0  0
 36 35  1  0  0  0  0
 36  3  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@](CCC(C)=O)(C(C)C)[C@@]1([H])[C@]2([H])CC[C@]3(C[C@]45O[C@@H](CC(O)=C4C(=O)[C@@]3(C)C(=O)[C@]5(C)O)C3=CC=CC=C3)[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H40O6/c1-17(2)20(12-11-18(3)33)24-21-13-14-31(25(21)24)16-32-26(27(35)29(31,4)28(36)30(32,5)37)22(34)15-23(38-32)19-9-7-6-8-10-19/h6-10,17,20-21,23-25,34,37H,11-16H2,1-5H3/t20-,21-,23-,24-,25-,29-,30-,31-,32-/m0/s1

> <INCHI_KEY>
KCZRHKFLDBGZMD-APTFGDLBSA-N

> <FORMULA>
C32H40O6

> <MOLECULAR_WEIGHT>
520.666

> <EXACT_MASS>
520.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.738343770095696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,1'S,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

> <JCHEM_LOGP>
4.676584859999998

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1706532865857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.804568869807753

> <JCHEM_PKA_STRONGEST_BASIC>
-4.087091127080329

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999999

> <JCHEM_REFRACTIVITY>
143.92839999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,1'S,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JAN-23         0                                  
HETATM    1  O   UNK     0       0.506  -1.358   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.089   0.237   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.271   1.054   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.491   0.633   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.781   2.554   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.106   2.055   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.337   0.723   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.359  -0.817   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.901  -1.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.978  -0.081   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       1.064  -1.320   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.866   1.177   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       4.082   0.232   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       1.332   1.316   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0       1.740   2.801   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       0.045   1.932   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.467   3.930   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.461   5.536   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.990   7.195   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.369   8.118   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.321   8.650   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       0.630   0.507   0.000  0.00  0.00           H+0
HETATM   23  C   UNK     0      -1.541   0.976   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.743  -0.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.930   2.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.501   0.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.048  -0.484   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.806  -0.359   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.085  -2.148   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.486   3.078   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.597   4.735   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.916   4.113   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.663   1.819   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.319   1.886   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       1.311   3.209   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.125   2.631   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.360   3.551   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.774   2.942   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.009   3.862   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.830   5.391   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.415   6.001   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.180   5.081   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   36                                                       
CONECT    4    2    5   28                                                  
CONECT    5    4    6   30   35                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   26                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   14                                             
CONECT   11   10                                                            
CONECT   12   10    7   13   14                                             
CONECT   13   12                                                            
CONECT   14   12   10   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17   22   23                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   16                                                            
CONECT   23   16   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26    7   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26    4   29                                                  
CONECT   29   28                                                            
CONECT   30    5   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   26   34                                                  
CONECT   34   33                                                            
CONECT   35    5   36                                                       
CONECT   36   35    3   37                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   37                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   94    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,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

Traditional Name

(1S,1'S,2S,3'S,5S,6S,8'S,11'R)-5',11'-dihydroxy-8',11'-dimethyl-6-[(3S)-2-methyl-6-oxoheptan-3-yl]-3'-phenyl-2'-oxaspiro[bicyclo[3.1.0]hexane-2,9'-tricyclo[6.2.2.0^{1,6}]dodecan]-5'-ene-7',12'-dione

CAS Registry Number

Not Available

SMILES

[H][C@](CCC(C)=O)(C(C)C)[C@@]1([H])[C@]2([H])CC[C@]3(C[C@]45O[C@@H](CC(O)=C4C(=O)[C@@]3(C)C(=O)[C@]5(C)O)C3=CC=CC=C3)[C@]12[H]

InChI Identifier

InChI=1S/C32H40O6/c1-17(2)20(12-11-18(3)33)24-21-13-14-31(25(21)24)16-32-26(27(35)29(31,4)28(36)30(32,5)37)22(34)15-23(38-32)19-9-7-6-8-10-19/h6-10,17,20-21,23-25,34,37H,11-16H2,1-5H3/t20-,21-,23-,24-,25-,29-,30-,31-,32-/m0/s1

InChI Key

KCZRHKFLDBGZMD-APTFGDLBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
oblanceolatum		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
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	4.68	ChemAxon
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	143.93 m³·mol⁻¹	ChemAxon
Polarizability	57.74 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

Showing NP-Card for syzygioblane B (NP0341866)

MOL for NP0341866 (syzygioblane B)

3D MOL for NP0341866 (syzygioblane B)

3D SDF for NP0341866 (syzygioblane B)

3D-SDF for NP0341866 (syzygioblane B)

PDB for NP0341866 (syzygioblane B)

3D PDB for NP0341866 (syzygioblane B)

SMILES for NP0341866 (syzygioblane B)

INCHI for NP0341866 (syzygioblane B)

Structure for NP0341866 (syzygioblane B)

3D Structure for NP0341866 (syzygioblane B)