NP-MRD: Showing NP-Card for methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate (NP0210711)

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Record Information

Version

2.0

Created at

2022-09-05 08:39:10 UTC

Updated at

2022-09-05 08:39:10 UTC

NP-MRD ID

NP0210711

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate

Description

Methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes. methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate is found in Streptomyces olivaceus. Methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241515592D          

 46 50  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    2.1434   -0.4125    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
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -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  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
    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
    5.7158   -1.6500    0.0000 O   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   -2.0625    0.0000 O   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
    7.1447   -1.6500    0.0000 O   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
    7.8592   -3.7125    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
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -5.2912    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
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
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 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END

     RDKit          3D

 80 84  0  0  0  0  0  0  0  0999 V2000
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   -2.9360   -3.3358    0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241515592D          

 46 50  0  0  0  0            999 V2000
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 O   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   -2.0625    0.0000 O   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
    7.1447   -1.6500    0.0000 O   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
    7.8592   -3.7125    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
    6.4302   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7658   -5.2912    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
    5.0013   -3.7125    0.0000 C   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
    3.5724   -3.7125    0.0000 C   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
    2.8579   -4.9500    0.0000 C   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
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -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
    9.2881   -2.8875    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
    0.0000   -1.6500    0.0000 O   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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  4  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  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  2  0  0  0  0
 22 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
  9 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 20 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0210711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(C)OC(OC2=C(C(=O)OC)C(C)=C3C(O)=C4C(=O)C5(OC)C(=O)C=C(OC)C(O)C5(O)C(=O)C4=CC3=C2)C(OC)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(38)43-6)46-29-24(42-5)22(34)23(41-4)12(2)45-29)8-14-20(21(18)33)27(37)31(44-7)17(32)10-16(40-3)26(36)30(31,39)25(14)35/h8-10,12,22-24,26,29,33-34,36,39H,1-7H3

> <INCHI_KEY>
BYTSARCYBCNUGR-UHFFFAOYSA-N

> <FORMULA>
C31H34O15

> <MOLECULAR_WEIGHT>
646.598

> <EXACT_MASS>
646.189770395

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
64.75080479537837

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4201808353333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.322664011899883

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.702211981459126

> <JCHEM_PKA_STRONGEST_BASIC>
-3.684655015590489

> <JCHEM_POLAR_SURFACE_AREA>
213.80999999999997

> <JCHEM_REFRACTIVITY>
156.27829999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.337  -3.080   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003  -8.470   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.629  -9.877   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   42                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   29                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   24                                             
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   40                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   16   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   13   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   11   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33    9   36                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38                                                            
CONECT   40   20   41                                                       
CONECT   41   40                                                            
CONECT   42    7   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Value	Source
Methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylic acid	Generator

Chemical Formula

C₃₁H₃₄O₁₅

Average Mass

646.5980 Da

Monoisotopic Mass

646.18977 Da

IUPAC Name

methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-6,6a,7,10,10a,11-hexahydrotetracene-2-carboxylate

Traditional Name

methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7H-tetracene-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC1C(C)OC(OC2=C(C(=O)OC)C(C)=C3C(O)=C4C(=O)C5(OC)C(=O)C=C(OC)C(O)C5(O)C(=O)C4=CC3=C2)C(OC)C1O

InChI Identifier

InChI=1S/C31H34O15/c1-11-18-13(9-15(19(11)28(38)43-6)46-29-24(42-5)22(34)23(41-4)12(2)45-29)8-14-20(21(18)33)27(37)31(44-7)17(32)10-16(40-3)26(36)30(31,39)25(14)35/h8-10,12,22-24,26,29,33-34,36,39H,1-7H3

InChI Key

BYTSARCYBCNUGR-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

Species Name	Source	Reference
Streptomyces olivaceus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as saturated hydrocarbons. These are hydrocarbons that contains only saturated carbon atoms, which are linked to one another through single bonds. These includes alkanes and cycloalkanes.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Not Available

Direct Parent

Saturated hydrocarbons

Alternative Parents

Not Available

Substituents

Saturated hydrocarbon
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	1.55	ALOGPS
logP	1.42	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.7	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	213.81 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	156.28 m³·mol⁻¹	ChemAxon
Polarizability	64.75 Å³	ChemAxon
Number of Rings	5	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate (NP0210711)

MOL for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

3D MOL for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

3D SDF for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

3D-SDF for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

PDB for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

3D PDB for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

SMILES for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

INCHI for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

Structure for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)

3D Structure for NP0210711 (methyl 6a,7,12-trihydroxy-3-[(4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl)oxy]-8,10a-dimethoxy-1-methyl-6,10,11-trioxo-7h-tetracene-2-carboxylate)