NP-MRD: Showing NP-Card for 7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione (NP0144145)

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Record Information

Version

2.0

Created at

2022-09-01 23:02:19 UTC

Updated at

2022-09-01 23:02:20 UTC

NP-MRD ID

NP0144145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione

Description

133914-58-6, Also known as cytorhodin X, belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 133914-58-6.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022201022D          

 65 72  0  0  0  0            999 V2000
    6.8104   -0.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8104    1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872    3.4373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    3.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6569    4.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4353    2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2478    2.1733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1532    1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6835    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    1.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 15  1  0  0  0  0
  3 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
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  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
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
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 40 47  1  0  0  0  0
 38 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 35 50  1  0  0  0  0
 33 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 27 53  1  0  0  0  0
 25 54  1  0  0  0  0
  3 54  1  0  0  0  0
 21 55  1  0  0  0  0
 55 56  2  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
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 61 62  1  0  0  0  0
 61 63  2  0  0  0  0
 57 63  1  0  0  0  0
 63 64  1  0  0  0  0
 20 64  1  0  0  0  0
 64 65  2  0  0  0  0
M  END

     RDKit          3D

133140  0  0  0  0  0  0  0  0999 V2000
   -4.9849    0.7524   -3.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745    0.3651   -1.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6113    0.9570   -0.7626 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1723    2.2060   -0.4501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3279    3.1595    0.0516 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8823    3.7085    1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0536    4.6368    1.1217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.1754    4.1344    1.8409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7126    2.8901    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9238    5.1362    2.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3430    4.7163   -0.3655 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.0521    4.1582   -0.8948 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1102   -3.4148   -1.0615 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5877   -1.2149    0.7308 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022201022D          

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M  END
> <DATABASE_ID>
NP0144145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(CC(OC2CC(C(OC3CCC(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(O)C=CC=C1C3=O)OC1CC(C(O)C(C)O1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C48H68N2O15/c1-10-48(65-37-18-28(49(6)7)42(53)24(4)60-37)20-27-39(46(57)40-41(44(27)55)45(56)38-26(43(40)54)12-11-13-31(38)52)33(21-48)63-36-19-29(50(8)9)47(25(5)61-36)64-35-17-15-32(23(3)59-35)62-34-16-14-30(51)22(2)58-34/h11-13,22-25,28-30,32-37,42,47,51-53,55,57H,10,14-21H2,1-9H3

> <INCHI_KEY>
LDUVDGXPXDRENL-UHFFFAOYSA-N

> <FORMULA>
C48H68N2O15

> <MOLECULAR_WEIGHT>
913.071

> <EXACT_MASS>
912.461969498

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
100.14548101887826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
5.310101551143182

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
8.637640342599198

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21935147247406

> <JCHEM_PKA_STRONGEST_BASIC>
9.210895618664193

> <JCHEM_POLAR_SURFACE_AREA>
215.60999999999996

> <JCHEM_REFRACTIVITY>
236.18089999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      12.713  -0.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.186   1.273   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.196   2.987   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.713   3.255   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.239   4.702   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.756   4.969   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      15.283   6.416   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      16.799   6.684   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.293   7.596   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      15.746   3.789   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      17.263   4.057   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      15.219   2.342   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.209   1.163   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.703   2.075   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.003  -6.930   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.672   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.005   2.310   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      20.005   3.850   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.339   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      22.673   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      21.339   0.000   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      17.338  -5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16   54                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    5                                                       
CONECT   16    3   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   64                                                  
CONECT   21   20   22   55                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17   25                                                  
CONECT   25   24   26   54                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   53                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   50                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   48                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   40                                                       
CONECT   48   38   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   35                                                       
CONECT   51   33   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   27                                                       
CONECT   54   25    3                                                       
CONECT   55   21   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   57   64                                                  
CONECT   64   63   20   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Value	Source
Cytorhodin X	MeSH

Chemical Formula

C₄₈H₆₈N₂O₁₅

Average Mass

913.0710 Da

Monoisotopic Mass

912.46197 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC1(CC(OC2CC(C(OC3CCC(OC4CCC(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)C2=C(O)C3=C(C(O)=C2C1)C(=O)C1=C(O)C=CC=C1C3=O)OC1CC(C(O)C(C)O1)N(C)C

InChI Identifier

InChI=1S/C48H68N2O15/c1-10-48(65-37-18-28(49(6)7)42(53)24(4)60-37)20-27-39(46(57)40-41(44(27)55)45(56)38-26(43(40)54)12-11-13-31(38)52)33(21-48)63-36-19-29(50(8)9)47(25(5)61-36)64-35-17-15-32(23(3)59-35)62-34-16-14-30(51)22(2)58-34/h11-13,22-25,28-30,32-37,42,47,51-53,55,57H,10,14-21H2,1-9H3

InChI Key

LDUVDGXPXDRENL-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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracyclinone-skeleton
Anthracycline
Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
Anthracene
O-glycosyl compound
Glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Amino saccharide
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
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	3.31	ALOGPS
logP	5.31	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.22	ChemAxon
pKa (Strongest Basic)	9.21	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	215.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	236.18 m³·mol⁻¹	ChemAxon
Polarizability	100.15 Å³	ChemAxon
Number of Rings	8	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

C00016742

Chemspider ID

144098

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

164352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione (NP0144145)

MOL for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

3D MOL for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

3D SDF for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

3D-SDF for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

PDB for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

3D PDB for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

SMILES for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

INCHI for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

Structure for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)

3D Structure for NP0144145 (7-{[4-(dimethylamino)-5-({5-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-9-{[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy}-9-ethyl-1,6,11-trihydroxy-8,10-dihydro-7h-tetracene-5,12-dione)