NP-MRD: Showing NP-Card for 11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate (NP0197874)

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Record Information

Version

2.0

Created at

2022-09-04 16:12:53 UTC

Updated at

2022-09-04 16:12:53 UTC

NP-MRD ID

NP0197874

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate

Description

14,24-Bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]Nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-11-yl acetate belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. 11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate is found in Trichophyton violaceum. 14,24-Bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]Nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-11-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271512212D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004271512212D          

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    0.5506   -4.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -4.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -3.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3866   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3236   -3.2394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1051   -2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2690   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0423   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -1.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536   -1.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -1.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -1.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370    0.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    1.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    1.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483   -0.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1401   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9596   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348    0.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4514   -1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811   -0.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7626   -1.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9265   -3.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6153   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1235   -2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3040   -2.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122   -1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927   -1.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8453   -2.5357    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  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
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 37 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 31 46  1  0  0  0  0
 46 47  1  0  0  0  0
 23 47  1  0  0  0  0
 47 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
  7 49  1  0  0  0  0
 21 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197874

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=C(OC(C)=O)C3=C(CC(C)OC3=O)C3=C2C1=C1C(O3)=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C3=C(CC(C)OC3=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C35H26O14/c1-11-7-16-9-17-22-26-20(43-6)10-19(39)25-27(26)29(18-8-12(2)45-35(42)24(18)31(25)47-14(4)37)49-32(22)33(48-15(5)38)28(40)23(17)30(46-13(3)36)21(16)34(41)44-11/h9-12H,7-8H2,1-6H3

> <INCHI_KEY>
JIGVQIOPJOCRIQ-UHFFFAOYSA-N

> <FORMULA>
C35H26O14

> <MOLECULAR_WEIGHT>
670.579

> <EXACT_MASS>
670.132255517

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
66.99593550865511

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3,5(10),11,14,17(29),18(23),24,27-nonaen-24-yl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.1511124699999997

> <ALOGPS_LOGS>
-5.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.09522716867427

> <JCHEM_PKA_STRONGEST_BASIC>
-4.51136544614864

> <JCHEM_POLAR_SURFACE_AREA>
184.09999999999997

> <JCHEM_REFRACTIVITY>
169.1452

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3,5(10),11,14,17(29),18(23),24,27-nonaen-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0      10.207  -6.853   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.289  -5.617   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.759  -5.793   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.147  -7.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.617  -7.383   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       5.005  -8.796   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.699  -6.146   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.169  -6.323   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.558  -7.736   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.028  -7.913   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.416  -9.326   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.110  -6.676   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.252  -5.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.722  -5.263   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.604  -6.047   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.196  -4.027   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.416  -2.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.502  -1.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.946  -2.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.864  -3.673   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.393  -3.497   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.005  -2.083   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.535  -1.907   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.147  -0.494   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.229   0.743   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.841   2.156   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.923   3.393   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.371   2.333   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.677  -0.317   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.289   1.096   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.595  -1.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.125  -1.377   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.737   0.036   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      13.266   0.213   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.878   1.626   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      14.184  -1.024   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.043  -2.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.572  -2.437   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.898  -1.653   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.490  -3.673   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.878  -5.087   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.796  -6.323   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.348  -5.263   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.431  -4.027   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.901  -4.203   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.983  -2.967   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.453  -3.143   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.841  -4.557   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.311  -4.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   20                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   13   21                                                  
CONECT   21   20   22   49                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   47                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   46                                                  
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38   44                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   37   45                                                  
CONECT   45   44   46                                                       
CONECT   46   45   31   47                                                  
CONECT   47   46   23   48                                                  
CONECT   48   47    3   49                                                  
CONECT   49   48    7   21                                                  
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
14,24-Bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0,.0,.0,.0,.0,]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-11-yl acetic acid	Generator
14,24-Bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-11-yl acetic acid	Generator

Chemical Formula

C₃₅H₂₆O₁₄

Average Mass

670.5790 Da

Monoisotopic Mass

670.13226 Da

IUPAC Name

11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3,5(10),11,14,17(29),18(23),24,27-nonaen-24-yl acetate

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=CC(=O)C2=C(OC(C)=O)C3=C(CC(C)OC3=O)C3=C2C1=C1C(O3)=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C3=C(CC(C)OC3=O)C=C12

InChI Identifier

InChI=1S/C35H26O14/c1-11-7-16-9-17-22-26-20(43-6)10-19(39)25-27(26)29(18-8-12(2)45-35(42)24(18)31(25)47-14(4)37)49-32(22)33(48-15(5)38)28(40)23(17)30(46-13(3)36)21(16)34(41)44-11/h9-12H,7-8H2,1-6H3

InChI Key

JIGVQIOPJOCRIQ-UHFFFAOYSA-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
Trichophyton violaceum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxanthenes. These are organic compounds containing a benzene ring fused to a xanthene ring system. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Benzoxanthenes

Alternative Parents

Substituents

Benzoxanthene
Isoflavonoid
Pentacarboxylic acid or derivatives
Naphthopyranone
Naphthopyran
Pyranochromene
Naphthalene
2-benzopyran
Anisole
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Vinylogous ester
Heteroaromatic compound
Lactone
Carboxylic acid ester
Oxacycle
Ether
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.46	ALOGPS
logP	2.15	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	14.1	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	184.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	169.15 m³·mol⁻¹	ChemAxon
Polarizability	67 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	Yes	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate (NP0197874)

MOL for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

3D MOL for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

3D SDF for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

3D-SDF for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

PDB for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

3D PDB for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

SMILES for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

INCHI for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

Structure for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)

3D Structure for NP0197874 (11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0²,¹⁵.0³,¹².0⁵,¹⁰.0¹⁸,²³.0²⁵,²⁹]nonacosa-1,3(12),4,10,14,17,23,25(29),27-nonaen-24-yl acetate)