NP-MRD: Showing NP-Card for (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one (NP0241442)

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Record Information

Version

2.0

Created at

2022-09-07 01:31:39 UTC

Updated at

2022-09-07 01:31:39 UTC

NP-MRD ID

NP0241442

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one

Description

Affinoside F belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton. (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one is found in Anodendron affine. Based on a literature review very few articles have been published on Affinoside F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203312D          

 40 46  0  0  1  0            999 V2000
   -3.1873    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1274   -0.0155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9081   -0.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8483   -1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -1.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6655   -1.3678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402   -2.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5405   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999   -1.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0786   -0.8439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.6401   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4591   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7021   -1.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3467    0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
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 10  9  1  1  0  0  0
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 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
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 15 32  1  0  0  0  0
 21 32  1  0  0  0  0
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 34 35  1  1  0  0  0
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 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END

     RDKit          3D

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  8  9  1  0
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 40 80  1  0
M  END


  Mrv1652309072203312D          

 40 46  0  0  1  0            999 V2000
   -3.1873    1.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9680    0.7939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0675   -1.0917    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.0442   -1.9106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2635   -1.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6422   -2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8615   -1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3833    0.5083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1782    1.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -0.3106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8832    0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   -0.2120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8609    0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5141    1.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    1.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0203    2.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2012   -1.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.1200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4067   -1.9417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -1.1106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5427   -0.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234   -0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1041   -0.8344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -0.5583    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3467    0.2511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 15 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  1  0  0  0
 16 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 10 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
  8 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0241442

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](C(=O)[C@@H](O)[C@]6(C)[C@H](CC[C@]56O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]3O[C@@]12O

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O10/c1-14-9-21(36-4)30(35)26(38-14)39-19-11-16-5-6-18-23(27(16,2)12-20(19)40-30)24(32)25(33)28(3)17(7-8-29(18,28)34)15-10-22(31)37-13-15/h10-11,14,17-21,23,25-26,33-35H,5-9,12-13H2,1-4H3/t14-,17-,18-,19-,20-,21-,23-,25-,26+,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
OJHWRHNPIQQJHO-XPGMDKGFSA-N

> <FORMULA>
C30H40O10

> <MOLECULAR_WEIGHT>
560.64

> <EXACT_MASS>
560.262147488

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
59.36983609030865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

> <JCHEM_LOGP>
1.6858849909999978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.452250182844445

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1432645445954766

> <JCHEM_PKA_STRONGEST_BASIC>
-3.213842406422472

> <JCHEM_POLAR_SURFACE_AREA>
140.98000000000002

> <JCHEM_REFRACTIVITY>
140.18449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.950   1.980   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.407   1.482   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -7.704  -0.029   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.162  -0.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.459  -2.038   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -10.917  -2.536   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -8.300  -3.051   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.842  -2.553   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.683  -3.566   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -4.225  -3.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.065  -4.082   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.608  -3.584   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.448  -4.597   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.009  -4.099   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.307  -2.588   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.147  -1.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.444  -0.064   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.715   0.949   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.902   0.433   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.199   1.944   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.061  -0.580   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.515   0.892   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.590  -0.396   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.340   0.949   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.693   2.347   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.822   3.394   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.638   4.923   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       7.167   2.644   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       6.869   1.133   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.238  -1.793   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.109  -2.841   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.764  -2.091   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.626  -3.625   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.311  -2.073   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.013  -0.562   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.470  -1.060   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.928  -1.558   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.087  -0.544   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.545  -1.042   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -6.247   0.469   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   39                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   37                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   32                                                  
CONECT   16   15   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   15   21   33                                             
CONECT   33   32                                                            
CONECT   34   16   12   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   10   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38    8    3   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₀O₁₀

Average Mass

560.6400 Da

Monoisotopic Mass

560.26215 Da

IUPAC Name

(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2,5-dihydrofuran-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

Traditional Name

(3R,5S,7R,9R,10S,12R,14R,15S,17S,18S,19R,22S,23R)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0^{3,12}.0^{5,10}.0^{15,23}.0^{18,22}]pentacos-1-en-16-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](C)O[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](C(=O)[C@@H](O)[C@]6(C)[C@H](CC[C@]56O)C5=CC(=O)OC5)[C@@]4(C)C[C@H]3O[C@@]12O

InChI Identifier

InChI=1S/C30H40O10/c1-14-9-21(36-4)30(35)26(38-14)39-19-11-16-5-6-18-23(27(16,2)12-20(19)40-30)24(32)25(33)28(3)17(7-8-29(18,28)34)15-10-22(31)37-13-15/h10-11,14,17-21,23,25-26,33-35H,5-9,12-13H2,1-4H3/t14-,17-,18-,19-,20-,21-,23-,25-,26+,27+,28+,29+,30+/m1/s1

InChI Key

OJHWRHNPIQQJHO-XPGMDKGFSA-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
Anodendron affine	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid lactones. These are sterol lipids containing a lactone moiety linked to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Steroid lactones

Alternative Parents

Substituents

Steroid lactone
Oxosteroid
11-oxosteroid
Hydroxysteroid
14-hydroxysteroid
12-hydroxysteroid
Delta-4-steroid
Oxane
2-furanone
Para-dioxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Ketone
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	1.69	ChemAxon
pKa (Strongest Acidic)	7.14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	140.18 m³·mol⁻¹	ChemAxon
Polarizability	59.37 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

10278584

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21669965

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one (NP0241442)

MOL for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D MOL for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D SDF for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D-SDF for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

PDB for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D PDB for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

SMILES for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

INCHI for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

Structure for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)

3D Structure for NP0241442 ((3r,5s,7r,9r,10s,12r,14r,15s,17s,18s,19r,22s,23r)-10,17,22-trihydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2h-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.0³,¹².0⁵,¹⁰.0¹⁵,²³.0¹⁸,²²]pentacos-1-en-16-one)