NP-MRD: Showing NP-Card for 10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione (NP0190904)

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Record Information

Version

2.0

Created at

2022-09-04 07:39:34 UTC

Updated at

2022-09-04 07:39:35 UTC

NP-MRD ID

NP0190904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione

Description

10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4E)-hex-4-en-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. Based on a literature review very few articles have been published on 10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4E)-hex-4-en-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209392D          

 52 57  0  0  1  0            999 V2000
    5.8453   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
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  9 11  1  0  0  0  0
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 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
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  7 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
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 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
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 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
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 47 48  1  6  0  0  0
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 38 50  2  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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   -0.3027   -6.0066    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295   -5.5082    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 51  1  0
 51 52  2  0
 51 50  1  0
 50 38  2  0
 38 37  1  0
 37 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 32  1  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  1  0
 27 29  1  1
 29 30  1  0
 29 31  1  0
 24 22  1  0
 22 23  1  0
 22 21  2  0
 21 19  1  0
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 19 16  1  0
 16 17  2  0
 17 18  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 41 42  1  0
 42 43  1  0
 42 44  1  0
 18  7  1  0
 49 39  1  0
 17 11  1  0
 16 15  1  0
 21 50  1  0
 36 25  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  1
  6 61  1  0
  6 62  1  0
  6 63  1  0
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 13 65  1  0
 13 66  1  0
 13 67  1  0
 14 68  1  0
 37 88  1  0
 25 70  1  1
 26 71  1  0
 26 72  1  0
 28 73  1  0
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 28 75  1  0
 32 82  1  6
 33 83  1  0
 34 84  1  6
 35 85  1  0
 35 86  1  0
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 30 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 31 81  1  0
 23 69  1  0
 39 89  1  6
 40 90  1  0
 40 91  1  0
 41 92  1  6
 45 99  1  1
 46100  1  0
 47101  1  6
 48102  1  0
 48103  1  0
 48104  1  0
 43 93  1  0
 43 94  1  0
 43 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
M  END


  Mrv1652309042209392D          

 52 57  0  0  1  0            999 V2000
    5.8453   -3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -1.1466    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0957   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -2.2380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0722   -2.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -3.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4096   -3.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -3.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459   -2.0821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9860   -2.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7159   -1.3025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5261   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1758   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    2.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7159    3.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    3.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    3.5307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6358    4.3103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    3.3748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9845    3.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 25 36  1  0  0  0  0
 24 37  2  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 39 49  1  0  0  0  0
 38 50  2  0  0  0  0
 21 50  1  0  0  0  0
 50 51  1  0  0  0  0
 15 51  1  0  0  0  0
 51 52  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\C[C@H](C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@@H]5C[C@](C)([C@@H](O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@@H]1C[C@@H]([C@@H](O)[C@H](C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11+/t19-,21-,22-,26-,29-,30-,35-,40-,41+/m0/s1

> <INCHI_KEY>
VWFVFHNESZVLJB-DVAXYHJGSA-N

> <FORMULA>
C41H52N2O9

> <MOLECULAR_WEIGHT>
716.872

> <EXACT_MASS>
716.367281262

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
80.89851342080445

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4E)-hex-4-en-2-yl]-11-hydroxy-5-methyl-7,12-dihydro-4H-1-oxatetraphene-4,7,12-trione

> <JCHEM_LOGP>
4.096838558387287

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.203070334988602

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.99089923505436

> <JCHEM_PKA_STRONGEST_BASIC>
8.259657376153413

> <JCHEM_POLAR_SURFACE_AREA>
146.07

> <JCHEM_REFRACTIVITY>
202.18429999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10-[(2S,4R,5R,6S)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2S,4S,5R,6S)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2S,4E)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      10.911  -6.506   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.407  -5.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.415  -3.887   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.911  -2.431   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.399  -2.140   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.407   3.098   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.391   4.844   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.383  -0.394   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.342  -2.140   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.683  -1.558   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.179  -3.013   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.187  -4.178   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.135  -4.968   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      -1.736  -5.616   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -0.765  -6.811   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.257  -5.860   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.699  -3.887   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.707  -5.051   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.203  -2.431   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.715  -2.140   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.195  -1.267   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.326   3.680   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.187   3.971   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.691   5.427   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.203   5.718   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -3.707   7.173   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.683   6.591   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.187   8.046   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.830   6.300   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.838   7.464   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334   4.844   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   51                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   11   18                                                  
CONECT   18   17    7                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   50                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   37                                                  
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29   32                                             
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   27   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   25                                                       
CONECT   37   24   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40   49                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   39                                                       
CONECT   50   38   21   51                                                  
CONECT   51   50   15   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₅₂N₂O₉

Average Mass

716.8720 Da

Monoisotopic Mass

716.36728 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C\C[C@H](C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=C(C=C([C@@H]5C[C@](C)([C@@H](O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1)[C@@H]1C[C@@H]([C@@H](O)[C@H](C)O1)N(C)C

InChI Identifier

InChI=1S/C41H52N2O9/c1-11-12-13-19(2)28-17-27(44)31-20(3)14-25-33(39(31)52-28)38(48)34-32(37(25)47)23(29-16-26(42(7)8)35(45)21(4)50-29)15-24(36(34)46)30-18-41(6,43(9)10)40(49)22(5)51-30/h11-12,14-15,17,19,21-22,26,29-30,35,40,45-46,49H,13,16,18H2,1-10H3/b12-11+/t19-,21-,22-,26-,29-,30-,35-,40-,41+/m0/s1

InChI Key

VWFVFHNESZVLJB-DVAXYHJGSA-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 anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
9,10-anthraquinone
Naphthopyranone
Naphthopyran
Chromone
1-benzopyran
Benzopyran
Aryl ketone
Aralkylamine
Pyranone
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	4.1	ChemAxon
pKa (Strongest Acidic)	6.99	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.07 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	202.18 m³·mol⁻¹	ChemAxon
Polarizability	80.9 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

162866014

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione (NP0190904)

MOL for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D MOL for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D SDF for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D-SDF for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

PDB for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D PDB for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

SMILES for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

INCHI for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

Structure for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)

3D Structure for NP0190904 (10-[(2s,4r,5r,6s)-4-(dimethylamino)-5-hydroxy-4,6-dimethyloxan-2-yl]-8-[(2s,4s,5r,6s)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-2-[(2s,4e)-hex-4-en-2-yl]-11-hydroxy-5-methyl-1-oxatetraphene-4,7,12-trione)