NP-MRD: Showing NP-Card for (4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone (NP0193485)

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Record Information

Version

2.0

Created at

2022-09-04 10:56:08 UTC

Updated at

2022-09-04 10:56:09 UTC

NP-MRD ID

NP0193485

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone

Description

(4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone is found in Plectranthus sanguineus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212562D          

 49 55  0  0  1  0            999 V2000
    1.3590    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0370   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8216    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2411   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 16 38  1  0  0  0  0
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  9 48  1  0  0  0  0
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 48 49  1  1  0  0  0
M  END

     RDKit          3D

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 45 90  1  0
 46 91  1  0
 46 92  1  0
 47 93  1  0
 47 94  1  0
 49 95  1  0
 49 96  1  0
 49 97  1  0
  2 53  1  0
  1 50  1  0
  1 51  1  0
  1 52  1  0
  3 54  1  0
  3 55  1  0
  3 56  1  0
  6 57  1  0
 37 79  1  0
 37 80  1  0
 37 81  1  0
 35 77  1  0
 35 78  1  0
 34 75  1  0
 34 76  1  0
 33 73  1  0
 33 74  1  0
 31 67  1  0
 31 68  1  0
 31 69  1  0
 32 70  1  0
 32 71  1  0
 32 72  1  0
 28 66  1  0
M  END


  Mrv1652309042212562D          

 49 55  0  0  1  0            999 V2000
    1.3590    0.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798    0.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -0.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -0.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760   -1.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942   -2.1643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8216    0.5143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4996   -0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2411   -0.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    0.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4105    0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7409    1.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8233    2.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9887    1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    1.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015    2.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1626    1.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8323    0.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5844    1.1558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498   -0.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195   -0.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7777    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -0.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3371   -1.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5849   -1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -1.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -0.3432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2456   -0.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -0.9861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595   -1.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6958   -3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3776   -2.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2716   -3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3931   -3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5359   -2.3292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7151   -2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 36  1  0  0  0  0
 17 36  1  0  0  0  0
 36 37  1  1  0  0  0
 16 38  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 39 40  2  0  0  0  0
 41 39  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
  9 48  1  0  0  0  0
 41 48  1  0  0  0  0
 48 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0193485

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C2=C(C3=C1O[C@]1(O3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C3=C1C(=O)C(C(C)C)=C(O)C3=O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,34,41,43,46H,11-16H2,1-10H3/t34-,38+,39+,40+/m0/s1

> <INCHI_KEY>
XYIPYDSJZQISFO-PWBBWQFMSA-N

> <FORMULA>
C40H48O9

> <MOLECULAR_WEIGHT>
672.815

> <EXACT_MASS>
672.329833126

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
73.60428033133942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2'S,4aS,9S,10aS)-6,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

> <JCHEM_LOGP>
8.976216958333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.695105728279039

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.2260563937534155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8677907527432636

> <JCHEM_POLAR_SURFACE_AREA>
147.43

> <JCHEM_REFRACTIVITY>
185.8527

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2'S,4aS,9S,10aS)-6,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       2.537   1.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.069   1.268   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.968   2.518   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.702  -0.136   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.802  -1.386   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.270  -1.232   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.435  -2.790   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.536  -4.040   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.968  -2.944   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.867  -1.694   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.234  -0.290   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       7.134   0.960   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       8.399  -1.848   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.917  -0.385   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.158   0.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.408  -0.374   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.812   0.259   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.966   1.791   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.716   2.691   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.870   4.223   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       9.312   2.058   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.062   2.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.658   2.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.216   4.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.370   2.424   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      13.524   3.956   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      14.620   1.525   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.024   2.157   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.466  -0.008   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.716  -0.907   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.385   0.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.199  -1.325   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.562  -2.439   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.159  -3.072   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.908  -2.173   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.062  -0.641   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.658  -1.273   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.939  -1.841   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.032  -3.252   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.564  -3.406   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       8.133  -4.502   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.766  -5.906   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.038  -5.039   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.840  -7.009   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.866  -7.156   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       6.334  -7.002   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       5.701  -5.598   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.600  -4.348   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.068  -4.194   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   48                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   38   39                                             
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   36                                                  
CONECT   18   17   19   25                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   15   22                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   18   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   36                                                  
CONECT   30   29   31   32   33                                             
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   29   17   37                                             
CONECT   37   36                                                            
CONECT   38   16   13                                                       
CONECT   39   13   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   48                                                  
CONECT   42   41   43   44   45                                             
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   42   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47    9   41   49                                             
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₉

Average Mass

672.8150 Da

Monoisotopic Mass

672.32983 Da

IUPAC Name

(2'S,4aS,9S,10aS)-6,8',11'-trihydroxy-1,1,2',4a,6',6'-hexamethyl-7,12'-bis(propan-2-yl)-2,3,4,4a,5,8,10,10a-octahydro-1H-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

Traditional Name

(2'S,4aS,9S,10aS)-6,8',11'-trihydroxy-7,12'-diisopropyl-1,1,2',4a,6',6'-hexamethyl-2,3,4,10a-tetrahydro-14',16'-dioxaspiro[phenanthrene-9,15'-tetracyclo[8.7.0.0^{2,7}.0^{13,17}]heptadecane]-1'(10'),7',11',13'(17')-tetraene-5,8,9',10-tetrone

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C2=C(C3=C1O[C@]1(O3)C(=O)[C@H]3C(C)(C)CCC[C@]3(C)C3=C1C(=O)C(C(C)C)=C(O)C3=O)[C@@]1(C)CCCC(C)(C)C1=C(O)C2=O

InChI Identifier

InChI=1S/C40H48O9/c1-17(2)19-26(42)24-23(29(45)27(19)43)39(10)16-12-14-37(7,8)34(39)35(47)40(24)48-31-20(18(3)4)25(41)21-22(32(31)49-40)38(9)15-11-13-36(5,6)33(38)30(46)28(21)44/h17-18,34,41,43,46H,11-16H2,1-10H3/t34-,38+,39+,40+/m0/s1

InChI Key

XYIPYDSJZQISFO-PWBBWQFMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Plectranthus sanguineus	LOTUS Database	35616633

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	8.98	ChemAxon
pKa (Strongest Acidic)	5.23	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	185.85 m³·mol⁻¹	ChemAxon
Polarizability	73.6 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone (NP0193485)

MOL for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D MOL for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D SDF for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D-SDF for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

PDB for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D PDB for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

SMILES for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

INCHI for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

Structure for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)

3D Structure for NP0193485 ((4as,9s,10as,11'as)-5',6,7'-trihydroxy-4',7-diisopropyl-1,1,4a,8',8',11'a-hexamethyl-2,3,4,10',10a,11'-hexahydro-9'h-spiro[phenanthrene-9,2'-phenanthro[3,4-d][1,3]dioxole]-5,6',8,10-tetrone)