NP-MRD: Showing NP-Card for (10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+ (NP0042096)

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Record Information

Version

2.0

Created at

2021-06-20 23:50:31 UTC

Updated at

2021-06-30 00:16:59 UTC

NP-MRD ID

NP0042096

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL4161152 belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene. (10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+ is found in Clerodendrum trichotomum. (10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+ was first documented in 2013 (Wang, W.-X., et al.). Based on a literature review very few articles have been published on CHEMBL4161152.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101503D          

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     RDKit          3D

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 23 40  1  1  0  0  0
 16 38  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042096

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(O[C@@]([H])(C([H])([H])[H])C2([H])[H])=C(O[H])C2=C1C(=O)C([H])=C1C(=C(C([H])=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O5/c1-9-6-12-17(23)15-14(22)7-13-10(2)11(8-21)4-5-20(13,3)16(15)18(24)19(12)25-9/h7-9,23-24H,4-6H2,1-3H3/t9-,20-/m0/s1

> <INCHI_KEY>
QOESDHKUZKKWER-LXGOIASLSA-N

> <FORMULA>
C20H20O5

> <MOLECULAR_WEIGHT>
340.375

> <EXACT_MASS>
340.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.685444677216246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,14S)-11,17-dihydroxy-2,6,14-trimethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),5,7,11,16-pentaene-5-carbaldehyde

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.034325928666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.82637198170293

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.030846829671686

> <JCHEM_PKA_STRONGEST_BASIC>
-4.402997012932689

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
94.75129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,14S)-11,17-dihydroxy-2,6,14-trimethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),5,7,11,16-pentaene-5-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 48  0  0  0  0  0  0  0  0999 V2000
    0.5341    3.6622   -4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    3.0205   -3.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.9424   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    3.5799   -5.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    3.4000   -5.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    2.2235   -3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    1.7727   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.2374   -1.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8841    0.0184   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    2.3977   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    2.8695   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.3401   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.7644    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    1.3233    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.8967    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.3661    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.0504    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.5826    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.1967    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -0.8150   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7900   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.5374    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.4075    3.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3852   -2.7881    4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.7095    3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    3.6863   -5.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    4.6873   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    3.0937   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    4.2408   -5.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.8660   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    1.3448   -3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.0356   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    2.6228   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.7881   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.3981   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.2662   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    3.6934   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    2.0107    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -1.4609    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.7908    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -3.2532    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7352    5.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -3.4518    3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.0071    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.4226    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 17 15  2  0
 18 19  2  0
 11 12  1  0
  2  1  1  0
  8  7  1  0
 12 13  2  0
 12 14  1  0
 19 20  1  0
 18 17  1  0
  7  6  1  0
 21 14  2  0
 10  2  1  0
  2  3  2  0
  8 10  1  0
 17 25  1  0
 25 23  1  0
 23 22  1  0
 22 18  1  0
  8  9  1  6
 15 16  1  0
  6  3  1  0
 23 24  1  0
  8 21  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 19  1  0
  4 29  1  0
 11 37  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 39  1  0
 25 44  1  0
 25 45  1  0
 23 40  1  1
 16 38  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.534   3.662  -4.344  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.594   3.021  -3.565  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.869   2.942  -4.010  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.318   3.580  -5.284  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.437   3.400  -5.752  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.967   2.224  -3.271  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.578   1.773  -1.863  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.126   1.237  -1.771  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.884   0.018  -2.700  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.235   2.398  -2.267  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.797   2.869  -1.550  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.150   2.340  -0.228  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.145   2.764   0.354  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.282   1.323   0.392  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.586   0.897   1.707  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.645   1.366   2.434  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.211  -0.050   2.310  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.276  -0.583   1.624  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.586  -0.197   0.329  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.638  -0.815  -0.283  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.821   0.790  -0.325  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.971  -1.537   2.324  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.458  -1.408   3.679  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.385  -2.788   4.311  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.089  -0.710   3.628  0.00  0.00           C+0
HETATM   26  H   UNK     0       0.350   3.686  -5.422  0.00  0.00           H+0
HETATM   27  H   UNK     0       0.705   4.687  -4.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.465   3.094  -4.231  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.600   4.241  -5.790  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.853   2.866  -3.191  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.264   1.345  -3.858  0.00  0.00           H+0
HETATM   32  H   UNK     0      -3.321   1.036  -1.545  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.696   2.623  -1.175  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.602  -0.788  -2.520  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.120  -0.398  -2.546  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.964   0.266  -3.764  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.424   3.693  -1.872  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.138   2.011   1.876  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.988  -1.461   0.363  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.176  -0.791   4.236  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.377  -3.253   4.323  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.009  -2.735   5.337  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.735  -3.452   3.730  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.033  -0.007   4.457  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.742  -1.423   3.619  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1   10    3                                                  
CONECT    3    2    6    4                                                  
CONECT    4    3    5   29                                                  
CONECT    5    4                                                            
CONECT    6    7    3   30   31                                             
CONECT    7    8    6   32   33                                             
CONECT    8    7   10    9   21                                             
CONECT    9    8   34   35   36                                             
CONECT   10    2    8   11                                                  
CONECT   11   12   10   37                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   15   12   21                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   38                                                       
CONECT   17   15   18   25                                                  
CONECT   18   19   17   22                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   39                                                       
CONECT   21   14    8   19                                                  
CONECT   22   23   18                                                       
CONECT   23   25   22   24   40                                             
CONECT   24   23   41   42   43                                             
CONECT   25   17   23   44   45                                             
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    4                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    9                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   11                                                            
CONECT   38   16                                                            
CONECT   39   20                                                            
CONECT   40   23                                                            
CONECT   41   24                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

RDKit          3D

45 48  0  0  0  0  0  0  0  0999 V2000
    0.5341    3.6622   -4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    3.0205   -3.5650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8690    2.9424   -4.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179    3.5799   -5.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4366    3.4000   -5.7524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9667    2.2235   -3.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780    1.7727   -1.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    1.2374   -1.7709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8841    0.0184   -2.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351    2.3977   -2.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7969    2.8695   -1.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1500    2.3401   -0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1451    2.7644    0.3544 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2816    1.3233    0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.8967    1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450    1.3661    2.4336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2105   -0.0504    2.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -0.5826    1.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5861   -0.1967    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6382   -0.8150   -0.2832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8205    0.7900   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.5374    2.3239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4575   -1.4075    3.6789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3852   -2.7881    4.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.7095    3.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    3.6863   -5.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045    4.6873   -3.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    3.0937   -4.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    4.2408   -5.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    2.8660   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    1.3448   -3.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3209    1.0356   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6962    2.6228   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.7881   -2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.3981   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9642    0.2662   -3.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    3.6934   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    2.0107    1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9881   -1.4609    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1760   -0.7908    4.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3766   -3.2532    4.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -2.7352    5.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7354   -3.4518    3.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326   -0.0071    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7419   -1.4226    3.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
 17 15  2  0
 18 19  2  0
 11 12  1  0
  2  1  1  0
  8  7  1  0
 12 13  2  0
 12 14  1  0
 19 20  1  0
 18 17  1  0
  7  6  1  0
 21 14  2  0
 10  2  1  0
  2  3  2  0
  8 10  1  0
 17 25  1  0
 25 23  1  0
 23 22  1  0
 22 18  1  0
  8  9  1  6
 15 16  1  0
  6  3  1  0
 23 24  1  0
  8 21  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 19  1  0
  4 29  1  0
 11 37  1  0
  7 32  1  0
  7 33  1  0
  6 30  1  0
  6 31  1  0
  9 34  1  0
  9 35  1  0
  9 36  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
 20 39  1  0
 25 44  1  0
 25 45  1  0
 23 40  1  1
 16 38  1  0
 24 41  1  0
 24 42  1  0
 24 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₅

Average Mass

340.3750 Da

Monoisotopic Mass

340.13107 Da

IUPAC Name

(2S,14S)-11,17-dihydroxy-2,6,14-trimethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),5,7,11,16-pentaene-5-carbaldehyde

Traditional Name

(2S,14S)-11,17-dihydroxy-2,6,14-trimethyl-9-oxo-15-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1(10),5,7,11,16-pentaene-5-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(O[C@@]([H])(C([H])([H])[H])C2([H])[H])=C(O[H])C2=C1C(=O)C([H])=C1C(=C(C([H])=O)C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O5/c1-9-6-12-17(23)15-14(22)7-13-10(2)11(8-21)4-5-20(13,3)16(15)18(24)19(12)25-9/h7-9,23-24H,4-6H2,1-3H3/t9-,20-/m0/s1

InChI Key

QOESDHKUZKKWER-LXGOIASLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clerodendrum trichotomum	JEOL database	Wang, W.-X., et al, Phytochemistry 89, 89 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenanthrenes and derivatives

Sub Class

Not Available

Direct Parent

Phenanthrenes and derivatives

Alternative Parents

Substituents

Phenanthrene
Naphthofuran
Naphthalene
Coumaran
Aryl ketone
Alkyl aryl ether
Phenol
Vinylogous acid
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Aldehyde
Carbonyl group
Organic oxygen compound
Organooxygen compound
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	2.78	ALOGPS
logP	3.03	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.75 m³·mol⁻¹	ChemAxon
Polarizability	36.69 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

90634242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71682090

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, W.-X., et al. (2013). Wang, W.-X., et al, Phytochemistry 89, 89 (2013) . Phytochem..

Showing NP-Card for (10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+ (NP0042096)

MOL for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

3D MOL for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

3D SDF for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

3D-SDF for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

PDB for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

3D PDB for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

SMILES for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

INCHI for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

Structure for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)

3D Structure for NP0042096 ((10R,16S)-12,16-epoxy-11,14-dihydroxy-18-oxo-17(15-16),18(4-3)-diabeo-abi+)