NP-MRD: Showing NP-Card for (7s,20s)-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 (NP0224589)

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Record Information

Version

2.0

Created at

2022-09-06 03:03:38 UTC

Updated at

2022-09-06 03:03:38 UTC

NP-MRD ID

NP0224589

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(7s,20s)-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

(7S,20S)-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. (7s,20s)-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. Based on a literature review very few articles have been published on (7S,20S)-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.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205032D          

 49 55  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062205032D          

 49 55  0  0  1  0            999 V2000
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    1.3701   -4.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -3.5766    0.0000 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4844    1.2497    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5987   -0.5484    0.0000 O   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
    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
    6.6153   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4348   -2.7249    0.0000 C   0  0  2  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
    7.7626   -1.9679    0.0000 O   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
    1.0423   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -1.4001    0.0000 C   0  0  2  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
   -0.1051   -2.1571    0.0000 O   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
  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  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 17 35  1  0  0  0  0
 35 36  2  0  0  0  0
  3 36  1  0  0  0  0
 36 37  1  0  0  0  0
 15 37  2  0  0  0  0
  7 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  2  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 13 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0224589

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=O)C2=C(OC(C)=O)C3=C(C[C@H](C)OC3=O)C3=C2C1=C1C(O3)=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C3=C(C[C@H](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/t11-,12-/m0/s1

> <INCHI_KEY>
JIGVQIOPJOCRIQ-RYUDHWBXSA-N

> <FORMULA>
C35H26O14

> <MOLECULAR_WEIGHT>
670.579

> <EXACT_MASS>
670.132255517

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
66.25494186468035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,20S)-11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{18,23}.0^{25,29}]nonacosa-1,3,5(10),11,14,17(29),18(23),24,27-nonaen-24-yl acetate

> <JCHEM_LOGP>
2.1511124699999997

> <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>
169.14519999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(7S,20S)-11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{18,23}.0^{25,29}]nonacosa-1,3,5(10),11,14,17(29),18(23),24,27-nonaen-24-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         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  C   UNK     0       0.416  -9.326   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.110  -6.676   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.252  -5.087   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.864  -3.673   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.393  -3.497   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       5.005  -2.083   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.535  -1.907   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.147  -0.494   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.229   0.743   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.841   2.156   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.923   3.393   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.371   2.333   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       8.677  -0.317   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.289   1.096   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.595  -1.554   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.125  -1.377   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.737   0.036   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.266   0.213   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.878   1.626   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.184  -1.024   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.043  -2.613   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.431  -4.027   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.901  -4.203   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.983  -2.967   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.453  -3.143   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.841  -4.557   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.311  -4.733   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.348  -5.263   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.878  -5.087   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.796  -6.323   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      14.490  -3.673   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      13.572  -2.437   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      14.898  -1.653   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.946  -2.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.416  -2.613   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.502  -1.377   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.196  -4.027   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.722  -5.263   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.604  -6.047   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   37                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    8   14   48                                                  
CONECT   14   13   15   44                                                  
CONECT   15   14   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   35                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   26   32   42                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   25   35                                                  
CONECT   35   34   17   36                                                  
CONECT   36   35    3   37                                                  
CONECT   37   36   15    7                                                  
CONECT   38   32   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   31   43                                                  
CONECT   43   42                                                            
CONECT   44   14   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   13   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Value	Source
(7S,20S)-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

Chemical Formula

C₃₅H₂₆O₁₄

Average Mass

670.5790 Da

Monoisotopic Mass

670.13226 Da

IUPAC Name

(7S,20S)-11,14-bis(acetyloxy)-28-methoxy-7,20-dimethyl-9,13,22,26-tetraoxo-8,16,21-trioxaheptacyclo[15.11.1.0^{2,15}.0^{3,12}.0^{5,10}.0^{18,23}.0^{25,29}]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(C[C@H](C)OC3=O)C3=C2C1=C1C(O3)=C(OC(C)=O)C(=O)C2=C(OC(C)=O)C3=C(C[C@H](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/t11-,12-/m0/s1

InChI Key

JIGVQIOPJOCRIQ-RYUDHWBXSA-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	2.15	ChemAxon
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	66.25 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

162885349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (7s,20s)-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 (NP0224589)

MOL for NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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 NP0224589 ((7s,20s)-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)