NP-MRD: Showing NP-Card for (1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione (NP0212706)

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Record Information

Version

2.0

Created at

2022-09-05 11:26:57 UTC

Updated at

2022-09-05 11:26:57 UTC

NP-MRD ID

NP0212706

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione

Description

(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]Tricosa-2,5(13),15,17-tetraene-4,8,14-trione belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton. Based on a literature review very few articles have been published on (1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]Tricosa-2,5(13),15,17-tetraene-4,8,14-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052213262D          

 33 38  0  0  1  0            999 V2000
    5.1666   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7376   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1923    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    0.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342   -1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853   -0.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0490   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.7864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4541    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435    1.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1534    1.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5662    0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0504   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 18 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 23 33  1  6  0  0  0
M  END

     RDKit          3D

 58 63  0  0  0  0  0  0  0  0999 V2000
    5.6762    0.7328   -0.9937 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -0.3962   -0.4179 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1377   -0.6291    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9397    0.4904    1.7148 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1195    0.0525    3.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360   -0.2458    3.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3281   -1.0604    4.4575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813    0.5709    2.8502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    1.0213    1.6862 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7830    0.5470    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953   -0.1081   -0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6777   -0.5794   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3019   -1.2084   -2.5818 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2531   -0.3107   -1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5653   -0.7489   -2.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377   -1.4397   -3.8702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7884   -0.4886   -2.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    0.1970   -1.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.6436   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    0.3821   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    0.8337    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    1.4499    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7459    1.3307    0.0551 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4288    0.3724    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.0599    0.4665 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6321   -0.7385    1.2631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1934   -2.0539    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1898    0.0185    2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5439   -0.4908   -0.9372 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8454    0.6233   -1.7051 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5552    0.9374   -2.9959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.7666   -0.9271 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1205   -1.3195   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7032    1.2773    1.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047   -0.8952    3.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5936    0.8487    3.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5410    2.1312    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978   -1.7426   -4.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132   -0.8376   -3.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    2.1647    0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7803   -0.5137    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807    0.8693    2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711    1.0625    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846   -2.4720    2.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -2.6963    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1799   -2.1410    1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    0.8440    2.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5327   -0.5801    3.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  5  6  1  0
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  6  8  1  0
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 11  2  1  0
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 31 18  1  0
 33 23  1  0
  1 34  1  0
  1 35  1  0
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  2 37  1  6
  4 38  1  6
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 23 44  1  1
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 29 54  1  1
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 27 48  1  0
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 27 50  1  0
 28 51  1  0
 28 52  1  0
 28 53  1  0
M  END


  Mrv1652309052213262D          

 33 38  0  0  1  0            999 V2000
    5.1666   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740   -1.3568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7376   -0.8667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6450   -0.0469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1923    0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7743    1.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1040    2.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    1.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    0.2828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2251   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3177   -1.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7467   -2.3370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978   -1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3268   -2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4779   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8052   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4689    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3763    0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.7864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6435    1.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1534    1.8344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6664    1.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831    2.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    0.4413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5662    0.4719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884   -0.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0504   -0.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963    0.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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 29 30  1  6  0  0  0
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 31 33  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0212706

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)C1=C(O)C=C3C([C@@H]4C[C@@H]([C@@H](O)[C@@]3(C)O4)N(C)C)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25NO8/c1-8-15-19(22-13(31-8)7-14(27)32-22)21(29)18-16-9(5-11(26)17(18)20(15)28)24(2)23(30)10(25(3)4)6-12(16)33-24/h5,8,10,12-13,22-23,26,30H,6-7H2,1-4H3/t8-,10+,12+,13-,22+,23-,24+/m1/s1

> <INCHI_KEY>
JZGRDBGLULKCDD-HCHMXPTKSA-N

> <FORMULA>
C24H25NO8

> <MOLECULAR_WEIGHT>
455.463

> <EXACT_MASS>
455.158016769

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
44.90305032135221

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0^{2,18}.0^{3,15}.0^{5,13}.0^{6,10}]tricosa-2,5(13),15,17-tetraene-4,8,14-trione

> <JCHEM_LOGP>
0.35871668225514053

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.290251793969482

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.148713771678766

> <JCHEM_PKA_STRONGEST_BASIC>
7.417248235714702

> <JCHEM_POLAR_SURFACE_AREA>
122.60000000000001

> <JCHEM_REFRACTIVITY>
114.90939999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0^{2,18}.0^{3,15}.0^{5,13}.0^{6,10}]tricosa-2,5(13),15,17-tetraene-4,8,14-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       9.644  -4.063   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.471  -2.533   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.710  -1.618   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.537  -0.088   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.559   1.065   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.779   2.392   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.394   3.804   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.275   2.061   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.126   0.528   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.887  -0.387   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.060  -1.917   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.821  -2.832   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.994  -4.362   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.409  -2.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.170  -3.132   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.343  -4.662   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.759  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.586  -0.986   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.825  -0.071   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.236  -0.686   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.475   0.228   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.302   1.759   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.882   1.468   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.714   2.472   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.201   2.185   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       0.286   3.424   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.244   3.251   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.902   4.836   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.482   0.824   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.057   0.881   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.098  -0.588   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.094  -1.755   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.233   0.788   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8    4   10                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10    2   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   14   21                                                  
CONECT   21   20   10   22                                                  
CONECT   22   21                                                            
CONECT   23   19   24   33                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   18   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   23                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₅NO₈

Average Mass

455.4630 Da

Monoisotopic Mass

455.15802 Da

IUPAC Name

(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0^{2,18}.0^{3,15}.0^{5,13}.0^{6,10}]tricosa-2,5(13),15,17-tetraene-4,8,14-trione

Traditional Name

(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0^{2,18}.0^{3,15}.0^{5,13}.0^{6,10}]tricosa-2,5(13),15,17-tetraene-4,8,14-trione

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)C1=C(O)C=C3C([C@@H]4C[C@@H]([C@@H](O)[C@@]3(C)O4)N(C)C)=C1C2=O

InChI Identifier

InChI=1S/C24H25NO8/c1-8-15-19(22-13(31-8)7-14(27)32-22)21(29)18-16-9(5-11(26)17(18)20(15)28)24(2)23(30)10(25(3)4)6-12(16)33-24/h5,8,10,12-13,22-23,26,30H,6-7H2,1-4H3/t8-,10+,12+,13-,22+,23-,24+/m1/s1

InChI Key

JZGRDBGLULKCDD-HCHMXPTKSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoisochromanequinones. These are benzo derivatives of isochromanequinones. Isochromanequinones are structurally characterized by a quinone fused to an isochromane, and forming a naphtho[2,3-c]pyran-6,9-dione skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isochromanequinones

Sub Class

Benzoisochromanequinones

Direct Parent

Benzoisochromanequinones

Alternative Parents

Substituents

Benzoisochromanequinone
Naphthopyranone
Naphthopyran
Naphthoquinone
Naphthalene
Furopyran
Isocoumaran
Aryl ketone
Quinone
Aralkylamine
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Benzenoid
Oxane
Gamma butyrolactone
Furan
Vinylogous acid
Oxolane
Tertiary aliphatic amine
Secondary alcohol
Tertiary amine
Amino acid or derivatives
Lactone
Ketone
Carboxylic acid ester
1,2-aminoalcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Ether
Organooxygen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Alcohol
Amine
Organonitrogen compound
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	0.36	ChemAxon
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	7.42	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	122.6 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	114.91 m³·mol⁻¹	ChemAxon
Polarizability	44.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2301521

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3037887

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione (NP0212706)

MOL for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

3D MOL for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

3D SDF for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

3D-SDF for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

PDB for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

3D PDB for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

SMILES for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

INCHI for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

Structure for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)

3D Structure for NP0212706 ((1s,6r,10r,12r,19s,20r,21s)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.0²,¹⁸.0³,¹⁵.0⁵,¹³.0⁶,¹⁰]tricosa-2,5(13),15,17-tetraene-4,8,14-trione)