NP-MRD: Showing NP-Card for 9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione (NP0174612)

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Record Information

Version

2.0

Created at

2022-09-03 11:53:43 UTC

Updated at

2022-09-03 11:53:43 UTC

NP-MRD ID

NP0174612

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione

Description

9-(4,5-Dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety. Based on a literature review very few articles have been published on 9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032213532D          

 54 60  0  0  0  0            999 V2000
    6.1154    0.1007    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
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    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 O   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
    3.1449   -0.0552    0.0000 O   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
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0352    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
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
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 20 21  1  0  0  0  0
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 28 29  1  0  0  0  0
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 31 33  1  0  0  0  0
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  2 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
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 51 52  1  0  0  0  0
 38 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END

     RDKit          3D

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   11.3054    1.8095   -2.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0373   -1.1112   -2.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3130   -2.7305   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339   -2.9034   -2.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106   -1.8611   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8369   -2.3700   -1.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  6
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 34  1  0
 12 13  1  6
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
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 28 29  1  0
 28 30  1  0
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 31 32  1  0
 31 33  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
  9 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 48 49  1  0
 48 50  1  0
 41 51  2  0
 51 52  1  0
 38 53  1  0
 53 54  2  0
 34  2  1  0
 33 14  1  0
 51 37  1  0
 12  6  1  0
 30 22  1  0
 50 42  1  0
 53  8  1  0
  1 55  1  0
  1 56  1  0
  1 57  1  0
  2 58  1  1
  3 59  1  0
  3 60  1  0
  7 61  1  0
 10 62  1  0
 11 63  1  0
 34 90  1  0
 34 91  1  0
 14 64  1  1
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 16 67  1  1
 20 74  1  1
 22 75  1  1
 23 76  1  0
 23 77  1  0
 24 78  1  6
 25 79  1  0
 26 80  1  1
 27 81  1  0
 28 82  1  6
 29 83  1  0
 29 84  1  0
 29 85  1  0
 31 86  1  1
 32 87  1  0
 32 88  1  0
 32 89  1  0
 18 68  1  0
 18 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 39 92  1  0
 40 93  1  0
 42 94  1  1
 43 95  1  0
 43 96  1  0
 44 97  1  1
 45 98  1  0
 46 99  1  1
 47100  1  0
 48101  1  6
 49102  1  0
 49103  1  0
 49104  1  0
 52105  1  0
M  END


  Mrv1652309032213532D          

 54 60  0  0  0  0            999 V2000
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    5.3052    0.2566    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
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 O   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
    3.1449   -0.0552    0.0000 O   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
    2.6048    1.5039    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
    3.9550    1.9716    0.0000 C   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
    4.7651    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    3.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859   -1.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -0.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    0.8802    0.0000 O   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
    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
    1.2546    1.0361    0.0000 C   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
    0.1744   -0.2111    0.0000 C   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
   -0.9058    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7961   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3362    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.6598    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
   -1.1758    1.5039    0.0000 O   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 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  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  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  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  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  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 22 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 14 33  1  0  0  0  0
 12 34  1  0  0  0  0
  2 34  1  0  0  0  0
  9 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 42 50  1  0  0  0  0
 41 51  2  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 38 53  1  0  0  0  0
  8 53  1  0  0  0  0
 53 54  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0174612

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(=O)C2(O)C3=C(C=CC2(C1)OC1CC(C(OC2CC(O)C(O)C(C)O2)C(C)O1)N(C)C)C(=O)C1=C(C=CC(C2CC(O)C(O)C(C)O2)=C1O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO14/c1-16-11-27(43)39(49)31-22(35(47)30-21(36(31)48)8-7-20(34(30)46)26-13-24(41)32(44)17(2)50-26)9-10-38(39,15-16)54-29-12-23(40(5)6)37(19(4)52-29)53-28-14-25(42)33(45)18(3)51-28/h7-10,16-19,23-26,28-29,32-33,37,41-42,44-46,49H,11-15H2,1-6H3

> <INCHI_KEY>
OQFYDADTTCKOPC-UHFFFAOYSA-N

> <FORMULA>
C39H51NO14

> <MOLECULAR_WEIGHT>
757.83

> <EXACT_MASS>
757.330955326

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
79.89619058336612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.1756964908880738

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.148080769874054

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.84625567664803

> <JCHEM_PKA_STRONGEST_BASIC>
6.876011534789687

> <JCHEM_POLAR_SURFACE_AREA>
221.97999999999996

> <JCHEM_REFRACTIVITY>
190.6498

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-tetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   0.188   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.375  -1.558   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.870  -0.103   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.870   3.971   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.383   3.680   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.895   3.389   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.407   3.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.415   4.262   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.928   3.971   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.936   5.135   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      15.448   4.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.432   6.591   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.432   2.516   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.944   2.225   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.448   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.960   0.479   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.464  -0.976   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.977  -1.267   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.456  -2.140   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.960  -3.595   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.944  -1.849   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.936  -3.013   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.440  -0.394   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      12.424   1.352   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.928  -0.103   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.911   1.643   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.846   4.553   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.691   1.352   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.699   0.188   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -4.211   0.479   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -5.219  -0.685   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -4.715   1.934   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.228   2.225   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -3.707   3.098   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.211   4.553   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -2.195   2.807   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.326   3.680   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   12                                             
CONECT    7    6                                                            
CONECT    8    6    9   53                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    6   13   34                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   22                                                       
CONECT   31   20   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   14                                                       
CONECT   34   12    2                                                       
CONECT   35    9   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   51                                                  
CONECT   38   37   39   53                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   51                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   42                                                       
CONECT   51   41   37   52                                                  
CONECT   52   51                                                            
CONECT   53   38    8   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₁NO₁₄

Average Mass

757.8300 Da

Monoisotopic Mass

757.33096 Da

IUPAC Name

9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2H-tetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2(O)C3=C(C=CC2(C1)OC1CC(C(OC2CC(O)C(O)C(C)O2)C(C)O1)N(C)C)C(=O)C1=C(C=CC(C2CC(O)C(O)C(C)O2)=C1O)C3=O

InChI Identifier

InChI=1S/C39H51NO14/c1-16-11-27(43)39(49)31-22(35(47)30-21(36(31)48)8-7-20(34(30)46)26-13-24(41)32(44)17(2)50-26)9-10-38(39,15-16)54-29-12-23(40(5)6)37(19(4)52-29)53-28-14-25(42)33(45)18(3)51-28/h7-10,16-19,23-26,28-29,32-33,37,41-42,44-46,49H,11-15H2,1-6H3

InChI Key

OQFYDADTTCKOPC-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinone glycosides. These are organic compounds containing an anthraquinone moiety glycosidically bound to a carbohydrate moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Anthraquinone glycosides

Alternative Parents

Substituents

Anthraquinone glycoside
Aminoglycoside core
Angucycline core
Disaccharide
Glycosyl compound
O-glycosyl compound
Naphthalene
Quinone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Amino saccharide
Oxane
Tertiary alcohol
Vinylogous acid
Cyclic alcohol
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
Organoheterocyclic compound
Acetal
Oxacycle
Dialkyl ether
Ether
Organooxygen compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen 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	1.46	ALOGPS
logP	1.18	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	6.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	221.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	190.65 m³·mol⁻¹	ChemAxon
Polarizability	79.9 Å³	ChemAxon
Number of Rings	7	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

76023251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione (NP0174612)

MOL for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

3D MOL for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

3D SDF for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

3D-SDF for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

PDB for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

3D PDB for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

SMILES for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

INCHI for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

Structure for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)

3D Structure for NP0174612 (9-(4,5-dihydroxy-6-methyloxan-2-yl)-4a-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-(dimethylamino)-6-methyloxan-2-yl}oxy)-8,12b-dihydroxy-3-methyl-3,4-dihydro-2h-tetraphene-1,7,12-trione)