NP-MRD: Showing NP-Card for cephaloziellin I (NP0043658)

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Record Information

Version

2.0

Created at

2021-06-21 01:00:08 UTC

Updated at

2021-06-30 00:19:28 UTC

NP-MRD ID

NP0043658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cephaloziellin I

Provided By

JEOL Database JEOL Logo

Description

cephaloziellin I is found in Cephaloziella kiaeri. cephaloziellin I was first documented in 2013 (Li, R. -J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212103003D          

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M  END

     RDKit          3D

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  Mrv1652306212103003D          

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 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  7  6  1  0  0  0  0
 26 27  1  1  0  0  0
 12 13  2  0  0  0  0
 17 16  1  0  0  0  0
  3 31  1  6  0  0  0
  3 12  1  0  0  0  0
  2  1  1  1  0  0  0
  5 34  1  6  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 20 41  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 15 40  1  1  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 24 46  1  0  0  0  0
 10 37  1  0  0  0  0
  8 36  1  0  0  0  0
  7 35  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]12O[C@](C([H])([H])[H])(C([H])([H])[C@@]3([H])OC(=O)C(=C([H])C([H])([H])C1([H])[H])[C@@]23C([H])([H])[H])[C@@]1([H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O7/c1-18(13-8-14(25-17(13)22)11-5-7-24-10-11)9-15-19(2)12(16(21)26-15)4-3-6-20(19,23)27-18/h4-5,7,10,13-15,23H,3,6,8-9H2,1-2H3/t13-,14-,15-,18-,19-,20-/m1/s1

> <INCHI_KEY>
YEXRBYBPNHPJRD-LPHWDNJQSA-N

> <FORMULA>
C20H22O7

> <MOLECULAR_WEIGHT>
374.389

> <EXACT_MASS>
374.136553048

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.325240430675336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,8R,10R,12R)-10-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-8-hydroxy-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.0819484583333328

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.491072037539094

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8750699816738394

> <JCHEM_POLAR_SURFACE_AREA>
95.20000000000002

> <JCHEM_REFRACTIVITY>
91.9396

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,8R,10R,12R)-10-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-8-hydroxy-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
    3.0438   -0.1026    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    0.8389    1.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3807    0.3901   -0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7173   -0.9424   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.3619   -1.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3828   -2.8313   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -3.8086   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -5.0216   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -4.8635   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.5389   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.8924   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.1510   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.7988   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    2.2897    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    2.9181    2.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4768    4.3567    2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    4.8743    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    6.0152    1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    3.7672    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    3.6881    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    2.4223    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.3426    2.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.2798    2.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7071    0.3180    3.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.8023    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    2.6712    3.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7592    2.9717    4.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -1.0885    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.2330    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.2791    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1496   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.6746    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.8566   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.8371   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -3.6427   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -6.0353   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -3.2598   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.3682    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    2.8965    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    2.5983    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    4.5216    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    2.0236    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.6518    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.3712    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    1.5123    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.4563    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    3.9767    5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.9072    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    2.2663    5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 26 15  1  0
 12 11  1  0
 11  5  1  0
 21 22  1  0
 20 19  2  0
 19 26  1  0
 26 23  1  0
 15 14  1  0
 14  2  1  0
  2 25  1  0
 25 23  1  0
 23 22  1  0
 23 24  1  1
  2  3  1  0
  5  4  1  0
  5  6  1  0
  6 10  2  0
 19 17  1  0
  4  3  1  0
 15 16  1  0
 21 20  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 26 27  1  1
 12 13  2  0
 17 16  1  0
  3 31  1  6
  3 12  1  0
  2  1  1  1
  5 34  1  6
  4 32  1  0
  4 33  1  0
 21 42  1  0
 21 43  1  0
 20 41  1  0
 22 44  1  0
 22 45  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 15 40  1  1
 14 38  1  0
 14 39  1  0
 24 46  1  0
 10 37  1  0
  8 36  1  0
  7 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  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       3.044  -0.103   2.279  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.267   0.839   1.339  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.381   0.390  -0.142  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.717  -0.942  -0.460  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.438  -1.362  -1.724  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.383  -2.831  -1.965  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.377  -3.809  -1.667  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.868  -5.022  -2.065  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.626  -4.864  -2.587  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.339  -3.539  -2.529  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.780  -0.892  -1.539  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.776   0.151  -0.660  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.769   0.799  -0.379  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.751   2.290   1.478  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.369   2.918   2.822  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.477   4.357   2.696  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.260   4.874   2.346  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.028   6.015   2.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.288   3.767   2.462  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.880   3.688   1.815  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.684   2.422   1.811  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.166   1.343   2.773  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.378   1.280   2.862  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.707   0.318   3.857  0.00  0.00           O+0
HETATM   25  O   UNK     0       0.849   0.802   1.604  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.931   2.671   3.248  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.759   2.972   4.755  0.00  0.00           C+0
HETATM   28  H   UNK     0       2.572  -1.089   2.340  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.084  -0.233   1.966  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.081   0.279   3.304  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.923   1.150  -0.792  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.884  -1.675   0.338  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.636  -0.857  -0.607  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.031  -0.837  -2.599  0.00  0.00           H+0
HETATM   35  H   UNK     0       4.349  -3.643  -1.222  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.244  -6.035  -2.048  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.370  -3.260  -2.919  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.837   2.368   1.353  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.326   2.897   0.667  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.076   2.598   3.596  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.228   4.522   1.208  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.680   2.024   0.789  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.727   2.652   2.058  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.564   0.371   2.450  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.589   1.512   3.772  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.143  -0.456   3.691  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.109   3.977   5.021  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.290   2.907   5.064  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.334   2.266   5.365  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2   14   25    3    1                                             
CONECT    3    2    4   31   12                                             
CONECT    4    5    3   32   33                                             
CONECT    5   11    4    6   34                                             
CONECT    6    5   10    7                                                  
CONECT    7    8    6   35                                                  
CONECT    8    9    7   36                                                  
CONECT    9   10    8                                                       
CONECT   10    6    9   37                                                  
CONECT   11   12    5                                                       
CONECT   12   11   13    3                                                  
CONECT   13   12                                                            
CONECT   14   15    2   38   39                                             
CONECT   15   26   14   16   40                                             
CONECT   16   15   17                                                       
CONECT   17   18   19   16                                                  
CONECT   18   17                                                            
CONECT   19   20   26   17                                                  
CONECT   20   19   21   41                                                  
CONECT   21   22   20   42   43                                             
CONECT   22   21   23   44   45                                             
CONECT   23   26   25   22   24                                             
CONECT   24   23   46                                                       
CONECT   25    2   23                                                       
CONECT   26   15   19   23   27                                             
CONECT   27   26   47   48   49                                             
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   20                                                            
CONECT   42   21                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
CONECT   49   27                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
    3.0438   -0.1026    2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    0.8389    1.3385 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3807    0.3901   -0.1420 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7173   -0.9424   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -1.3619   -1.7243 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3828   -2.8313   -1.9650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3772   -3.8086   -1.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -5.0216   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6258   -4.8635   -2.5868 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388   -3.5389   -2.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795   -0.8924   -1.5389 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7755    0.1510   -0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694    0.7988   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    2.2897    1.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695    2.9181    2.8216 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4768    4.3567    2.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    4.8743    2.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    6.0152    1.9999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2882    3.7672    2.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796    3.6881    1.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837    2.4223    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1663    1.3426    2.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784    1.2798    2.8625 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7071    0.3180    3.8570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.8023    1.6044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9311    2.6712    3.2478 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7592    2.9717    4.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5724   -1.0885    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0837   -0.2330    1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0810    0.2791    3.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1496   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -1.6746    0.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -0.8566   -0.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -0.8371   -2.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493   -3.6427   -1.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2435   -6.0353   -2.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -3.2598   -2.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8375    2.3682    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    2.8965    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0763    2.5983    3.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281    4.5216    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799    2.0236    0.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    2.6518    2.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639    0.3712    2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5890    1.5123    3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.4563    3.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    3.9767    5.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    2.9072    5.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3340    2.2663    5.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
 26 15  1  0
 12 11  1  0
 11  5  1  0
 21 22  1  0
 20 19  2  0
 19 26  1  0
 26 23  1  0
 15 14  1  0
 14  2  1  0
  2 25  1  0
 25 23  1  0
 23 22  1  0
 23 24  1  1
  2  3  1  0
  5  4  1  0
  5  6  1  0
  6 10  2  0
 19 17  1  0
  4  3  1  0
 15 16  1  0
 21 20  1  0
 10  9  1  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
 26 27  1  1
 12 13  2  0
 17 16  1  0
  3 31  1  6
  3 12  1  0
  2  1  1  1
  5 34  1  6
  4 32  1  0
  4 33  1  0
 21 42  1  0
 21 43  1  0
 20 41  1  0
 22 44  1  0
 22 45  1  0
 27 47  1  0
 27 48  1  0
 27 49  1  0
 15 40  1  1
 14 38  1  0
 14 39  1  0
 24 46  1  0
 10 37  1  0
  8 36  1  0
  7 35  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₇

Average Mass

374.3890 Da

Monoisotopic Mass

374.13655 Da

IUPAC Name

(1R,8R,10R,12R)-10-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-8-hydroxy-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one

Traditional Name

(1R,8R,10R,12R)-10-[(3S,5R)-5-(furan-3-yl)-2-oxooxolan-3-yl]-8-hydroxy-10,12-dimethyl-2,9-dioxatricyclo[6.3.1.0^{4,12}]dodec-4-en-3-one

CAS Registry Number

Not Available

SMILES

[H]O[C@@]12O[C@](C([H])([H])[H])(C([H])([H])[C@@]3([H])OC(=O)C(=C([H])C([H])([H])C1([H])[H])[C@@]23C([H])([H])[H])[C@@]1([H])C(=O)O[C@@]([H])(C2=C([H])OC([H])=C2[H])C1([H])[H]

InChI Identifier

InChI=1S/C20H22O7/c1-18(13-8-14(25-17(13)22)11-5-7-24-10-11)9-15-19(2)12(16(21)26-15)4-3-6-20(19,23)27-18/h4-5,7,10,13-15,23H,3,6,8-9H2,1-2H3/t13-,14-,15-,18-,19-,20-/m1/s1

InChI Key

YEXRBYBPNHPJRD-LPHWDNJQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Cylindrocolea kiaeri	JEOL database	Li, R. -J., et al, J. Nat. Prod. 76, 1700 (2013)

Chemical Taxonomy

Classification

Not classified

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	1.75	ALOGPS
logP	2.08	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.49	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	95.2 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	91.94 m³·mol⁻¹	ChemAxon
Polarizability	37.33 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Li, R. -J., et al. (2013). Li, R. -J., et al, J. Nat. Prod. 76, 1700 (2013). J. Nat. Prod..

Showing NP-Card for cephaloziellin I (NP0043658)

MOL for NP0043658 (cephaloziellin I)

3D MOL for NP0043658 (cephaloziellin I)

3D SDF for NP0043658 (cephaloziellin I)

3D-SDF for NP0043658 (cephaloziellin I)

PDB for NP0043658 (cephaloziellin I)

3D PDB for NP0043658 (cephaloziellin I)

SMILES for NP0043658 (cephaloziellin I)

INCHI for NP0043658 (cephaloziellin I)

Structure for NP0043658 (cephaloziellin I)

3D Structure for NP0043658 (cephaloziellin I)