Np mrd loader

Showing NP-Card for syzygioblane B (NP0341866)

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Record Information
Version2.0
Created at2024-10-08 09:46:06 UTC
Updated at2024-10-09 19:46:32 UTC
NP-MRD IDNP0341866
Natural Product DOIhttps://doi.org/10.57994/3354
Secondary Accession NumbersNone
Natural Product Identification
Common Namesyzygioblane B
DescriptionSyzygioblane 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
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0341866 (syzygioblane B)


  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
Download

3D MOL for NP0341866 (syzygioblane B)

Download
3D SDF for NP0341866 (syzygioblane B)

  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

$$$$

Download
3D-SDF for NP0341866 (syzygioblane B)
Download
PDB for NP0341866 (syzygioblane B)
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

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3D PDB for NP0341866 (syzygioblane B)
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SMILES for NP0341866 (syzygioblane B)
[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]
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INCHI for NP0341866 (syzygioblane B)
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
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SynonymsNot Available
Chemical FormulaC32H40O6
Average Mass520.6660 Da
Monoisotopic Mass520.28249 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 NumberNot 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 KeyKCZRHKFLDBGZMD-APTFGDLBSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Syzygium oblanceolatum
      Not Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassDiterpenoids  
Direct ParentDiterpenoids  
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 FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.68ChemAxon
pKa (Strongest Acidic)8.8ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity143.93 m³·mol⁻¹ChemAxon
Polarizability57.74 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. DOI: 10.1021/acs.orglett.4c01248
  2. PMID: 38728049