Np mrd loader

Showing NP-Card for simicadinene B (NP0350845)

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Record Information
Version2.0
Created at2025-03-15 13:52:24 UTC
Updated at2026-02-06 18:08:36 UTC
NP-MRD IDNP0350845
Natural Product DOIhttps://doi.org/10.57994/3830
Secondary Accession NumbersNone
Natural Product Identification
Common Namesimicadinene B
Description simicadinene B was first documented in 2025 (PMID: 40196987). Based on a literature review very few articles have been published on simicadinene B.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0350845 (simicadinene B)


  Mrv2104 06122313582D          

 42 46  0  0  1  0            999 V2000
   -3.1857   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -0.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5099   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3480   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3480    0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.7308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8783   -2.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -1.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6335   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4677   -2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4299    1.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.9301    0.0000 O   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
  8 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
  4 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 39 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 38 42  2  0  0  0  0
M  END
Download

3D MOL for NP0350845 (simicadinene B)

Download
3D SDF for NP0350845 (simicadinene B)

  Mrv2104 06122313582D          

 42 46  0  0  1  0            999 V2000
   -3.1857   -1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3788   -1.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1238   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3168   -0.2523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5099   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3480   -0.9058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.0808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3480    0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.7308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8783   -2.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -2.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -1.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6335   -2.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9191   -1.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0198   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4677   -2.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -2.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8913   -2.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6363   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1706   -3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -3.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8267   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6759    0.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4828    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209    0.9739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2379    1.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4497    1.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139    1.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0619    0.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4299    1.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2689    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    1.9301    0.0000 O   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
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 16 19  1  6  0  0  0
  8 20  1  0  0  0  0
 20 16  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
  4 24  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 25 32  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  1  0  0  0
 35 38  1  0  0  0  0
 39 38  1  0  0  0  0
  4 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 38 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0350845

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CCC(C[C@@]34O[C@@H](CC(=O)C3=C(O)[C@](C)(O)C(=O)[C@]4(C)O)C3=CC=CC=C3)=C[C@@]1([H])[C@@H](CC[C@@]2(C)OC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44O7/c1-19(2)22-14-15-30(3,39-6)24-13-12-20(16-23(22)24)18-33-27(28(35)31(4,37)29(36)32(33,5)38)25(34)17-26(40-33)21-10-8-7-9-11-21/h7-11,16,19,22-24,26,35,37-38H,12-15,17-18H2,1-6H3/t22-,23-,24-,26-,30+,31-,32-,33+/m0/s1

> <INCHI_KEY>
YVBHEJNGLUCWSV-CEJUYOBSSA-N

> <FORMULA>
C33H44O7

> <MOLECULAR_WEIGHT>
552.708

> <EXACT_MASS>
552.308703757

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.97806560463938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,6S,8R,8aR)-8a-{[(4aS,5R,8S,8aR)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-5,6,8-trihydroxy-6,8-dimethyl-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-1-benzopyran-4,7-dione

> <JCHEM_LOGP>
4.578207084333331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.943592639614376

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.682641099255287

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9067902697867667

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
153.78510000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,6S,8R,8aR)-8a-{[(4aS,5R,8S,8aR)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl}-5,6,8-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0350845 (simicadinene B)
Download
PDB for NP0350845 (simicadinene B)
HEADER    PROTEIN                                 12-JUN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-JUN-23         0                                  
HETATM    1  O   UNK     0      -5.947  -2.576   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.440  -2.256   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.964  -0.791   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.458  -0.471   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.952  -0.151   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.382  -0.921   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.716  -0.151   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.049  -0.921   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       4.383  -1.691   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.383  -0.151   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.383   1.389   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.717   2.159   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.049   2.159   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.717  -0.921   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.717  -2.461   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.383  -3.231   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.373  -4.410   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.846  -5.858   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.393  -4.410   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.049  -2.461   0.000  0.00  0.00           C+0
HETATM   21  H   UNK     0       3.049  -4.001   0.000  0.00  0.00           H+0
HETATM   22  C   UNK     0       1.716  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.382  -2.461   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.428  -1.615   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.904  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.873  -4.224   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.633  -3.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.664  -5.049   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.188  -6.513   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.319  -6.834   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.349  -5.689   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.410  -3.400   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.995   0.353   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.501   0.033   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.519   1.818   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.044   2.032   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.573   3.357   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.013   2.138   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.982   0.994   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -0.803   1.984   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.502   0.569   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.537   3.603   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   32                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   24   39                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   20                                             
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   10   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19   20                                             
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16                                                            
CONECT   20    8   16   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22    6                                                       
CONECT   24    4   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   26                                                       
CONECT   32   25    2                                                       
CONECT   33    3   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35   39   42                                                  
CONECT   39   38    4   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

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3D PDB for NP0350845 (simicadinene B)
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SMILES for NP0350845 (simicadinene B)
[H][C@]12CCC(C[C@@]34O[C@@H](CC(=O)C3=C(O)[C@](C)(O)C(=O)[C@]4(C)O)C3=CC=CC=C3)=C[C@@]1([H])[C@@H](CC[C@@]2(C)OC)C(C)C
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INCHI for NP0350845 (simicadinene B)
InChI=1S/C33H44O7/c1-19(2)22-14-15-30(3,39-6)24-13-12-20(16-23(22)24)18-33-27(28(35)31(4,37)29(36)32(33,5)38)25(34)17-26(40-33)21-10-8-7-9-11-21/h7-11,16,19,22-24,26,35,37-38H,12-15,17-18H2,1-6H3/t22-,23-,24-,26-,30+,31-,32-,33+/m0/s1
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SynonymsNot Available
Chemical FormulaC33H44O7
Average Mass552.7080 Da
Monoisotopic Mass552.30870 Da
IUPAC Name(2S,6S,8R,8aR)-8a-{[(4aS,5R,8S,8aR)-5-methoxy-5-methyl-8-(propan-2-yl)-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl}-5,6,8-trihydroxy-6,8-dimethyl-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-1-benzopyran-4,7-dione
Traditional Name(2S,6S,8R,8aR)-8a-{[(4aS,5R,8S,8aR)-8-isopropyl-5-methoxy-5-methyl-4,4a,6,7,8,8a-hexahydro-3H-naphthalen-2-yl]methyl}-5,6,8-trihydroxy-6,8-dimethyl-2-phenyl-2,3-dihydro-1-benzopyran-4,7-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12CCC(C[C@@]34O[C@@H](CC(=O)C3=C(O)[C@](C)(O)C(=O)[C@]4(C)O)C3=CC=CC=C3)=C[C@@]1([H])[C@@H](CC[C@@]2(C)OC)C(C)C
InChI Identifier
InChI=1S/C33H44O7/c1-19(2)22-14-15-30(3,39-6)24-13-12-20(16-23(22)24)18-33-27(28(35)31(4,37)29(36)32(33,5)38)25(34)17-26(40-33)21-10-8-7-9-11-21/h7-11,16,19,22-24,26,35,37-38H,12-15,17-18H2,1-6H3/t22-,23-,24-,26-,30+,31-,32-,33+/m0/s1
InChI KeyYVBHEJNGLUCWSV-CEJUYOBSSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400.0, Chloroform-d, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-06View Spectrum
1D NMR13C NMR Spectrum (1D, 100.0, Chloroform-d, simulated)epoynton@sfu.caNot AvailableNot Available2026-02-06View Spectrum
Species
Species of Origin
Species NameSourceReference
Syzygium simile
      Not Available
Syzygium simile
      Not Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.58ChemAxon
pKa (Strongest Acidic)7.68ChemAxon
pKa (Strongest Basic)-3.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area113.29 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity153.79 m³·mol⁻¹ChemAxon
Polarizability60.98 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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. Yang CJ, Lin YC, Wu HC, Yen CH, Lin CH, Kuo YH, Chang HS: Flavonoid-Sesquiterpenoid Hybrids from the Leaves of Syzygium simile and Their Anti-Lipid Droplet Accumulation Activities. J Nat Prod. 2025 Apr 25;88(4):1057-1067. doi: 10.1021/acs.jnatprod.5c00157. Epub  2025 Apr 8. [PubMed:40196987  ] 
  2. DOI: 10.1021/acs.jnatprod.5c00157
  3. PMID: 40196987