NP-MRD: Showing NP-Card for (4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione (NP0227041)

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Record Information

Version

2.0

Created at

2022-09-06 06:15:35 UTC

Updated at

2022-09-06 06:15:35 UTC

NP-MRD ID

NP0227041

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062208152D          

 50 55  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 50  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309062208152D          

 50 55  0  0  1  0            999 V2000
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384   -4.6119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -4.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -8.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -6.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -5.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   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
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    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
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 14 32  1  0  0  0  0
 12 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 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
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  2  0  0  0  0
 35 47  1  0  0  0  0
 47 48  1  0  0  0  0
 36 49  1  0  0  0  0
 50 49  1  6  0  0  0
  3 50  1  0  0  0  0
 12 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0227041

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@@H]2CC3=C(C(O)=C4C(O)=C(C)C(O)=CC4=C3)C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)C(O)(O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H40O16/c1-11-18(36)8-16-6-15-7-17-30(46-5)29(41)23(12(2)35)31(42)33(17,32(43)25(15)28(40)24(16)26(11)38)50-22-10-20(34(44,45)14(4)48-22)49-21-9-19(37)27(39)13(3)47-21/h6,8,13-14,17,19-22,27,30,36-41,44-45H,7,9-10H2,1-5H3/t13-,14-,17+,19-,20-,21+,22+,27+,30+,33-/m1/s1

> <INCHI_KEY>
NSHLHYROMYQHHK-UDGKQROKSA-N

> <FORMULA>
C34H40O16

> <MOLECULAR_WEIGHT>
704.678

> <EXACT_MASS>
704.231635208

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91803114693239

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,4aS,12aS)-2-acetyl-12a-{[(2S,4R,6R)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione

> <JCHEM_LOGP>
2.303446988666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.83921797907465

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9637721417509035

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2525607661999265

> <JCHEM_POLAR_SURFACE_AREA>
259.19999999999993

> <JCHEM_REFRACTIVITY>
169.26390000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,4aS,12aS)-2-acetyl-12a-{[(2S,4R,6R)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4H-tetracene-1,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.498  -8.609   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.430  -8.946   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001 -13.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -13.090   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       8.002 -15.400   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.668 -17.710   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       5.335 -15.400   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667 -10.780   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.141 -12.227   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       1.151 -10.513   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -8.470   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -8.470   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   33   50                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18                                                       
CONECT   27   16   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   14                                                       
CONECT   33   12   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   47                                                  
CONECT   36   35   37   49                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   38   47                                                  
CONECT   47   46   35   48                                                  
CONECT   48   47                                                            
CONECT   49   36   50                                                       
CONECT   50   49    3   12                                                  
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₀O₁₆

Average Mass

704.6780 Da

Monoisotopic Mass

704.23164 Da

IUPAC Name

(4S,4aS,12aS)-2-acetyl-12a-{[(2S,4R,6R)-4-{[(2S,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-1,4,4a,5,12,12a-hexahydrotetracene-1,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H]2CC3=C(C(O)=C4C(O)=C(C)C(O)=CC4=C3)C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)C(O)(O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O

InChI Identifier

InChI=1S/C34H40O16/c1-11-18(36)8-16-6-15-7-17-30(46-5)29(41)23(12(2)35)31(42)33(17,32(43)25(15)28(40)24(16)26(11)38)50-22-10-20(34(44,45)14(4)48-22)49-21-9-19(37)27(39)13(3)47-21/h6,8,13-14,17,19-22,27,30,36-41,44-45H,7,9-10H2,1-5H3/t13-,14-,17+,19-,20-,21+,22+,27+,30+,33-/m1/s1

InChI Key

NSHLHYROMYQHHK-UDGKQROKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces argillaceus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.3	ChemAxon
pKa (Strongest Acidic)	1.96	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	169.26 m³·mol⁻¹	ChemAxon
Polarizability	69.92 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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione (NP0227041)

MOL for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

3D MOL for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

3D SDF for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

3D-SDF for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

PDB for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

3D PDB for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

SMILES for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

INCHI for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

Structure for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)

3D Structure for NP0227041 ((4s,4as,12as)-2-acetyl-12a-{[(2s,4r,6r)-4-{[(2s,4r,5r,6r)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-5,5-dihydroxy-6-methyloxan-2-yl]oxy}-3,8,10,11-tetrahydroxy-4-methoxy-9-methyl-4a,5-dihydro-4h-tetracene-1,12-dione)