NP-MRD: Showing NP-Card for Schizolaenone B (NP0043968)

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Record Information

Version

1.0

Created at

2021-06-22 17:43:15 UTC

Updated at

2021-06-22 17:43:16 UTC

NP-MRD ID

NP0043968

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Schizolaenone B

Description

Schizolaenone B belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position. Schizolaenone B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Schizolaenone B is found in Schizolaena hystrix. It was first documented in 2005 (PMID: 15787448). Based on a literature review very few articles have been published on schizolaenone B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306222119432D          

 36 38  0  0  1  0            999 V2000
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M  END

NP0043968
     RDKit          3D

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M  END


  Mrv1652306222119432D          

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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  0  0  0  0
 11 33  1  0  0  0  0
 10 34  1  0  0  0  0
  6 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043968

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=CC(=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-21(14-25(33)29(20)34)26-16-24(32)28-27(36-26)15-23(31)22(30(28)35)12-9-18(3)4/h7,9-10,13-15,26,31,33-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1

> <INCHI_KEY>
LFIGQOMCYZOIQK-XBPZWBIKSA-N

> <FORMULA>
C30H36O6

> <MOLECULAR_WEIGHT>
492.612

> <EXACT_MASS>
492.251188879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
56.35581638833609

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

> <ALOGPS_LOGP>
5.56

> <JCHEM_LOGP>
7.648391002333332

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.904753100902237

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664544553023704

> <JCHEM_PKA_STRONGEST_BASIC>
-4.950594769858451

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
145.55890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043968
     RDKit          3D

 72 74  0  0  0  0  0  0  0  0999 V2000
    9.4426    1.4373   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    1.7053   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    2.1446    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386    1.5354    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.0999   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -0.1983   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.3012    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -0.2276    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.4679    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -0.5813    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.6718    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.3233    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.2413    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.9182   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9112   -1.6412   -1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.4349   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.1821   -3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.0851   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -0.1326    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    0.3308    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.0152    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5022    1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    1.2486   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    1.9794   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    1.0148   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1511    1.2631   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2842    0.2732   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3413    2.5394    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    0.7776   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.9542   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.8273    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -3.5691    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -3.9498    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -5.2757    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.9792    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -3.3882    1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482    1.4598   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    2.1530   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    0.4033   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    2.3018    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163    3.1679    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360    1.4300    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    1.7721    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.8971   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.1807   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.3262   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -1.0439   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    0.7741    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -0.3985    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.5185   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.3814    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -0.6071    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.2810    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -2.7773    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -1.6162   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -2.5068   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    0.1670    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    1.3499    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899    2.4220   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    2.7937   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    0.0683   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8940   -0.6986    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0532    0.5949    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    0.1729   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    2.7386    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326    3.3651   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655    2.5977    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    1.4111   -3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -4.3429    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5540    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.9094    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 19 31  1  0
 13 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 11  1  0
 31 14  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 14 55  1  6
 15 56  1  0
 15 57  1  0
 20 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 32 70  1  0
 34 71  1  0
 36 72  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.000  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13    9                                                       
CONECT   15   13   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   15                                                       
CONECT   22   20   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   27                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25                                                            
CONECT   27   24   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   23                                                            
CONECT   33   11                                                            
CONECT   34   10                                                            
CONECT   35    6                                                            
CONECT   36    2                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    NP0043968
HETATM    1  C1  UNL     1       9.443   1.437  -1.380  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.872   1.705  -0.034  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.705   2.145   1.094  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.539   1.535   0.146  1.00  0.00           C  
HETATM    5  C5  UNL     1       6.679   1.100  -0.950  1.00  0.00           C  
HETATM    6  C6  UNL     1       5.992  -0.198  -0.878  1.00  0.00           C  
HETATM    7  C7  UNL     1       5.048  -0.301   0.261  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.516  -0.228   1.633  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.742  -0.468   0.033  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.773  -0.581   1.095  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.781  -1.672   0.884  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.480  -1.323   0.471  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.490  -2.241   0.245  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.868  -1.918  -0.211  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.911  -1.641  -1.688  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.671  -0.435  -2.056  1.00  0.00           C  
HETATM   17  O1  UNL     1      -2.519   0.182  -3.133  1.00  0.00           O  
HETATM   18  C17 UNL     1      -3.668   0.085  -1.114  1.00  0.00           C  
HETATM   19  C18 UNL     1      -3.451  -0.133   0.224  1.00  0.00           C  
HETATM   20  C19 UNL     1      -4.350   0.331   1.149  1.00  0.00           C  
HETATM   21  C20 UNL     1      -5.466   1.015   0.683  1.00  0.00           C  
HETATM   22  O2  UNL     1      -6.403   1.502   1.586  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.708   1.249  -0.654  1.00  0.00           C  
HETATM   24  C22 UNL     1      -6.930   1.979  -1.122  1.00  0.00           C  
HETATM   25  C23 UNL     1      -8.053   1.015  -1.073  1.00  0.00           C  
HETATM   26  C24 UNL     1      -9.151   1.263  -0.406  1.00  0.00           C  
HETATM   27  C25 UNL     1     -10.284   0.273  -0.361  1.00  0.00           C  
HETATM   28  C26 UNL     1      -9.341   2.539   0.319  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.797   0.778  -1.570  1.00  0.00           C  
HETATM   30  O3  UNL     1      -4.943   0.954  -2.918  1.00  0.00           O  
HETATM   31  O4  UNL     1      -2.304  -0.827   0.576  1.00  0.00           O  
HETATM   32  C28 UNL     1      -0.178  -3.569   0.432  1.00  0.00           C  
HETATM   33  C29 UNL     1       1.082  -3.950   0.836  1.00  0.00           C  
HETATM   34  O5  UNL     1       1.409  -5.276   1.027  1.00  0.00           O  
HETATM   35  C30 UNL     1       2.082  -2.979   1.066  1.00  0.00           C  
HETATM   36  O6  UNL     1       3.326  -3.388   1.464  1.00  0.00           O  
HETATM   37  H1  UNL     1      10.548   1.460  -1.315  1.00  0.00           H  
HETATM   38  H2  UNL     1       9.080   2.153  -2.158  1.00  0.00           H  
HETATM   39  H3  UNL     1       9.197   0.403  -1.742  1.00  0.00           H  
HETATM   40  H4  UNL     1       9.077   2.302   1.994  1.00  0.00           H  
HETATM   41  H5  UNL     1      10.116   3.168   0.858  1.00  0.00           H  
HETATM   42  H6  UNL     1      10.536   1.430   1.297  1.00  0.00           H  
HETATM   43  H7  UNL     1       7.198   1.772   1.137  1.00  0.00           H  
HETATM   44  H8  UNL     1       5.871   1.897  -1.047  1.00  0.00           H  
HETATM   45  H9  UNL     1       7.301   1.181  -1.905  1.00  0.00           H  
HETATM   46  H10 UNL     1       5.401  -0.326  -1.820  1.00  0.00           H  
HETATM   47  H11 UNL     1       6.745  -1.044  -0.794  1.00  0.00           H  
HETATM   48  H12 UNL     1       5.134  -0.981   2.346  1.00  0.00           H  
HETATM   49  H13 UNL     1       5.364   0.774   2.122  1.00  0.00           H  
HETATM   50  H14 UNL     1       6.625  -0.399   1.644  1.00  0.00           H  
HETATM   51  H15 UNL     1       3.405  -0.518  -0.996  1.00  0.00           H  
HETATM   52  H16 UNL     1       2.176   0.381   1.093  1.00  0.00           H  
HETATM   53  H17 UNL     1       3.188  -0.607   2.125  1.00  0.00           H  
HETATM   54  H18 UNL     1       0.234  -0.281   0.324  1.00  0.00           H  
HETATM   55  H19 UNL     1      -2.538  -2.777   0.000  1.00  0.00           H  
HETATM   56  H20 UNL     1      -0.863  -1.616  -2.054  1.00  0.00           H  
HETATM   57  H21 UNL     1      -2.380  -2.507  -2.193  1.00  0.00           H  
HETATM   58  H22 UNL     1      -4.194   0.167   2.211  1.00  0.00           H  
HETATM   59  H23 UNL     1      -6.258   1.350   2.572  1.00  0.00           H  
HETATM   60  H24 UNL     1      -6.790   2.422  -2.102  1.00  0.00           H  
HETATM   61  H25 UNL     1      -7.101   2.794  -0.349  1.00  0.00           H  
HETATM   62  H26 UNL     1      -7.958   0.068  -1.612  1.00  0.00           H  
HETATM   63  H27 UNL     1      -9.894  -0.699   0.015  1.00  0.00           H  
HETATM   64  H28 UNL     1     -11.053   0.595   0.342  1.00  0.00           H  
HETATM   65  H29 UNL     1     -10.664   0.173  -1.407  1.00  0.00           H  
HETATM   66  H30 UNL     1     -10.447   2.739   0.455  1.00  0.00           H  
HETATM   67  H31 UNL     1      -9.033   3.365  -0.388  1.00  0.00           H  
HETATM   68  H32 UNL     1      -8.866   2.598   1.295  1.00  0.00           H  
HETATM   69  H33 UNL     1      -5.678   1.411  -3.376  1.00  0.00           H  
HETATM   70  H34 UNL     1      -0.936  -4.343   0.260  1.00  0.00           H  
HETATM   71  H35 UNL     1       2.329  -5.554   1.321  1.00  0.00           H  
HETATM   72  H36 UNL     1       4.143  -2.909   1.665  1.00  0.00           H  
CONECT    1    2   37   38   39
CONECT    2    3    4    4
CONECT    3   40   41   42
CONECT    4    5   43
CONECT    5    6   44   45
CONECT    6    7   46   47
CONECT    7    8    9    9
CONECT    8   48   49   50
CONECT    9   10   51
CONECT   10   11   52   53
CONECT   11   12   12   35
CONECT   12   13   54
CONECT   13   14   32   32
CONECT   14   15   31   55
CONECT   15   16   56   57
CONECT   16   17   17   18
CONECT   18   19   19   29
CONECT   19   20   31
CONECT   20   21   21   58
CONECT   21   22   23
CONECT   22   59
CONECT   23   24   29   29
CONECT   24   25   60   61
CONECT   25   26   26   62
CONECT   26   27   28
CONECT   27   63   64   65
CONECT   28   66   67   68
CONECT   29   30
CONECT   30   69
CONECT   32   33   70
CONECT   33   34   35   35
CONECT   34   71
CONECT   35   36
CONECT   36   72
END

NP0043968
     RDKit          3D

72 74  0  0  0  0  0  0  0  0999 V2000
    9.4426    1.4373   -1.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8719    1.7053   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7047    2.1446    1.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5386    1.5354    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    1.0999   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920   -0.1983   -0.8782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0479   -0.3012    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5162   -0.2276    1.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417   -0.4679    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7735   -0.5813    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7813   -1.6718    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802   -1.3233    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4898   -2.2413    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8685   -1.9182   -0.2112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9112   -1.6412   -1.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710   -0.4349   -2.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5190    0.1821   -3.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676    0.0851   -1.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507   -0.1326    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502    0.3308    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4656    1.0152    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4025    1.5022    1.5864 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7083    1.2486   -0.6539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9298    1.9794   -1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0531    1.0148   -1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1511    1.2631   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2842    0.2732   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3413    2.5394    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7974    0.7776   -1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430    0.9542   -2.9178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043   -0.8273    0.5759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -3.5691    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -3.9498    0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -5.2757    1.0269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0823   -2.9792    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -3.3882    1.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482    1.4598   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802    2.1530   -2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966    0.4033   -1.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0766    2.3018    1.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1163    3.1679    0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5360    1.4300    1.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1980    1.7721    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8713    1.8971   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007    1.1807   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013   -0.3262   -1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -1.0439   -0.7936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344   -0.9814    2.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644    0.7741    2.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6251   -0.3985    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4053   -0.5185   -0.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.3814    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -0.6071    2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335   -0.2810    0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382   -2.7773    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626   -1.6162   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3804   -2.5068   -2.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    0.1670    2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2579    1.3499    2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899    2.4220   -2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1008    2.7937   -0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9578    0.0683   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8940   -0.6986    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0532    0.5949    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6636    0.1729   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4471    2.7386    0.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0326    3.3651   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8655    2.5977    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6780    1.4111   -3.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -4.3429    0.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.5540    1.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1430   -2.9094    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  3
 26 27  1  0
 26 28  1  0
 23 29  2  0
 29 30  1  0
 19 31  1  0
 13 32  2  0
 32 33  1  0
 33 34  1  0
 33 35  2  0
 35 36  1  0
 35 11  1  0
 31 14  1  0
 29 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  5 44  1  0
  5 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 12 54  1  0
 14 55  1  6
 15 56  1  0
 15 57  1  0
 20 58  1  0
 22 59  1  0
 24 60  1  0
 24 61  1  0
 25 62  1  0
 27 63  1  0
 27 64  1  0
 27 65  1  0
 28 66  1  0
 28 67  1  0
 28 68  1  0
 30 69  1  0
 32 70  1  0
 34 71  1  0
 36 72  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S)-5,7,3',4'-Tetrahydroxy-6-(3-methyl-but-2-enyl)-3'-(geranyl)flavanone	ChEBI

Chemical Formula

C₃₀H₃₆O₆

Average Mass

492.6120 Da

Monoisotopic Mass

492.25119 Da

IUPAC Name

(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one

Traditional Name

(2S)-2-{3-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-4,5-dihydroxyphenyl}-5,7-dihydroxy-6-(3-methylbut-2-en-1-yl)-2,3-dihydro-1-benzopyran-4-one

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C(O)=CC(=C1)[C@@H]1CC(=O)C2=C(O1)C=C(O)C(CC=C(C)C)=C2O

InChI Identifier

InChI=1S/C30H36O6/c1-17(2)7-6-8-19(5)10-11-20-13-21(14-25(33)29(20)34)26-16-24(32)28-27(36-26)15-23(31)22(30(28)35)12-9-18(3)4/h7,9-10,13-15,26,31,33-35H,6,8,11-12,16H2,1-5H3/b19-10+/t26-/m0/s1

InChI Key

LFIGQOMCYZOIQK-XBPZWBIKSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Schizolaena hystrix	Linigton's dataset	15787448

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated flavanones. These are flavanones that features a C5-isoprenoid substituent at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

6-prenylated flavanones

Alternative Parents

Substituents

3'-prenylated flavanone
6-prenylated flavanone
3'-prenylated flavan
3'-hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Chromone
Aromatic monoterpenoid
Chromane
Benzopyran
Bicyclic monoterpenoid
Monoterpenoid
1-benzopyran
Aryl ketone
Catechol
Aryl alkyl ketone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Ketone
Organoheterocyclic compound
Oxacycle
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetrahydroxyflavanone (CHEBI:66434 )

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	5.56	ALOGPS
logP	7.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	7.66	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.56 m³·mol⁻¹	ChemAxon
Polarizability	56.36 Å³	ChemAxon
Number of Rings	3	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

C00042966

Chemspider ID

9640869

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11466031

PDB ID

Not Available

ChEBI ID

66434

Good Scents ID

Not Available

References

General References

Murphy BT, Cao S, Norris A, Miller JS, Ratovoson F, Andriantsiferana R, Rasamison VE, Kingston DG: Cytotoxic flavanones of Schizolaena hystrix from the Madagascar rainforest. J Nat Prod. 2005 Mar;68(3):417-9. doi: 10.1021/np049639x. [PubMed:15787448 ]

Showing NP-Card for Schizolaenone B (NP0043968)

MOL for NP0043968 (Schizolaenone B)

3D MOL for NP0043968 (Schizolaenone B)

3D SDF for NP0043968 (Schizolaenone B)

3D-SDF for NP0043968 (Schizolaenone B)

PDB for NP0043968 (Schizolaenone B)

3D PDB for NP0043968 (Schizolaenone B)

SMILES for NP0043968 (Schizolaenone B)

INCHI for NP0043968 (Schizolaenone B)

Structure for NP0043968 (Schizolaenone B)

3D Structure for NP0043968 (Schizolaenone B)