NP-MRD: Showing NP-Card for [(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid (NP0301581)

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Record Information

Version

2.0

Created at

2022-09-10 14:38:40 UTC

Updated at

2022-09-10 14:38:40 UTC

NP-MRD ID

NP0301581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid

Description

Sekgranaticin belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. [(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid was first documented in 2019 (PMID: 31273973). Based on a literature review very few articles have been published on Sekgranaticin (PMID: 36056035).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102216382D          

 53 61  0  0  1  0            999 V2000
    9.0725   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6909   -1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -0.5833    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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  2 53  1  0  0  0  0
M  END

     RDKit          3D

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 30 64  1  1
  8 58  1  0
  8 59  1  0
  3 57  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
 51 85  1  0
 50 84  1  0
 49 83  1  0
 10 60  1  0
 38 69  1  6
 39 70  1  0
 39 71  1  0
 39 72  1  0
 32 65  1  6
 33 66  1  0
 33 67  1  0
 36 68  1  0
 21 61  1  0
M  END


  Mrv1652309102216382D          

 53 61  0  0  1  0            999 V2000
    9.0725   -3.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3700   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3934   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6909   -1.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7144   -0.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9651   -1.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0110   -0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1786    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    1.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.9313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6070    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    1.2811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0198    1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3595    1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    1.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    0.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -1.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162   -0.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1709   -0.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9105    0.1780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5464   -0.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7217   -0.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -0.1666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8990   -0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5675   -0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    0.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3205   -0.3576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1695    0.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.2577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9402    2.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3786   -0.3728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6201   -0.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219    0.7708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2366    1.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    1.2654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0840    2.0846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3257    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5367   -1.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5133   -2.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2157   -3.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416   -2.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6441   -3.0978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 15  1  0  0  0  0
 16 12  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 27  1  1  0  0  0
 16 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  1  0  0  0
 11 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  1  0  0  0  0
 16 38  1  0  0  0  0
 38 39  1  6  0  0  0
 23 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 46 48  1  0  0  0  0
 40 48  1  6  0  0  0
  7 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
  6 52  1  0  0  0  0
 52 53  1  0  0  0  0
  2 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0301581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(O)=C2C(=O)[C@@H]3[C@@H]4OC5=C(C(=O)OC(CC6=C7C(=O)C=C(C)OC7=CC=C6)=C5)[C@]3([C@H](C)O[C@H]4CC(O)=O)C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H32O15/c1-12-7-17(39)24-15(5-4-6-18(24)49-12)8-16-9-20-28(36(47)52-16)37-13(2)50-21(11-23(41)42)34(53-20)30(37)32(44)26-27(35(37)46)33(45)29-25(31(26)43)19-10-22(40)38(29,48)14(3)51-19/h4-7,9,13-14,19,21-22,30,34,40,43,45,48H,8,10-11H2,1-3H3,(H,41,42)/t13-,14+,19+,21-,22+,30+,34+,37-,38+/m0/s1

> <INCHI_KEY>
RJKXHQMRQWUZOP-PWPKWFQPSA-N

> <FORMULA>
C38H32O15

> <MOLECULAR_WEIGHT>
728.659

> <EXACT_MASS>
728.17412033

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
70.42170494413753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,6S,7R,9R,14S,15S,23S,25S,27R)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxo-4H-chromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2^{6,9}.0^{1,14}.0^{3,12}.0^{5,10}.0^{17,22}]heptacosa-3(12),4,10,17(22),18-pentaen-25-yl]acetic acid

> <JCHEM_LOGP>
2.065456929333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.541714563028809

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2374340913469317

> <JCHEM_PKA_STRONGEST_BASIC>
-3.406321637456914

> <JCHEM_POLAR_SURFACE_AREA>
232.64999999999992

> <JCHEM_REFRACTIVITY>
181.83940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,6S,7R,9R,14S,15S,23S,25S,27R)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2^{6,9}.0^{1,14}.0^{3,12}.0^{5,10}.0^{17,22}]heptacosa-3(12),4,10,17(22),18-pentaen-25-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      16.935  -5.858   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.624  -5.051   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.668  -3.511   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      14.356  -2.704   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.400  -1.165   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.001  -3.436   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.690  -2.628   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.734  -1.089   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.423  -0.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.202  -0.842   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.487  -0.548   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.800   1.334   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.326   1.931   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       9.199   3.605   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      10.466   1.258   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.919   2.391   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.504   2.997   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       7.320   4.526   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       6.271   2.074   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.855   2.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.672   4.209   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.623   1.756   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.806   0.227   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.222  -0.378   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.405  -1.907   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.454   0.545   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.870  -0.061   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.786  -1.599   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.166   0.332   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.353  -1.369   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.814  -1.325   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      11.473  -0.311   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.878  -0.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.126  -0.038   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      13.968   1.494   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      15.532  -0.668   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.516   1.228   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      10.459   2.348   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.088   3.753   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.573  -0.696   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.158  -0.090   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.974   1.439   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.442   2.045   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.207   2.362   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.023   3.891   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.074   1.312   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.608   0.841   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.196   0.293   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.335  -3.360   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.291  -4.899   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      11.603  -5.707   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      12.958  -4.975   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      14.269  -5.783   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   53                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   52                                                  
CONECT    7    6    8   49                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   31                                                  
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    9                                                       
CONECT   16   12   17   29   38                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   44                                                  
CONECT   23   22   24   40                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   16   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   11                                                       
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   32   38                                                       
CONECT   38   37   16   39                                                  
CONECT   39   38                                                            
CONECT   40   23   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   22   45   46                                             
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   40                                                       
CONECT   49    7   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51    6   53                                                  
CONECT   53   52    2                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₃₂O₁₅

Average Mass

728.6590 Da

Monoisotopic Mass

728.17412 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@@H]2C[C@@H](O)[C@@]1(O)C1=C2C(O)=C2C(=O)[C@@H]3[C@@H]4OC5=C(C(=O)OC(CC6=C7C(=O)C=C(C)OC7=CC=C6)=C5)[C@]3([C@H](C)O[C@H]4CC(O)=O)C(=O)C2=C1O

InChI Identifier

InChI=1S/C38H32O15/c1-12-7-17(39)24-15(5-4-6-18(24)49-12)8-16-9-20-28(36(47)52-16)37-13(2)50-21(11-23(41)42)34(53-20)30(37)32(44)26-27(35(37)46)33(45)29-25(31(26)43)19-10-22(40)38(29,48)14(3)51-19/h4-7,9,13-14,19,21-22,30,34,40,43,45,48H,8,10-11H2,1-3H3,(H,41,42)/t13-,14+,19+,21-,22+,30+,34+,37-,38+/m0/s1

InChI Key

RJKXHQMRQWUZOP-PWPKWFQPSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

1,4-anthraquinone
Anthraquinone
Naphthopyranone
Naphthopyran
Chromone
2-benzopyran
1-benzopyran
Tetralin
Naphthalene
Isochromane
Benzopyran
Aryl alkyl ketone
Aryl ketone
Quinone
Pyranone
Alkyl aryl ether
Pyran
Oxane
Heteroaromatic compound
Vinylogous ester
Vinylogous acid
Tertiary alcohol
Secondary alcohol
Lactone
Ketone
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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

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

146682079

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lv Q, Fan Y, Tao G, Fu P, Zhai J, Ye B, Zhu W: Sekgranaticin, a SEK34b-Granaticin Hybrid Polyketide from Streptomyces sp. 166. J Org Chem. 2019 Jul 19;84(14):9087-9092. doi: 10.1021/acs.joc.9b01022. Epub 2019 Jul 5. [PubMed:31273973 ]
Yin S, Liu Z, Shen J, Xia Y, Wang W, Gui P, Jia Q, Kachanuban K, Zhu W, Fu P: Chimeric natural products derived from medermycin and the nature-inspired construction of their polycyclic skeletons. Nat Commun. 2022 Sep 2;13(1):5169. doi: 10.1038/s41467-022-32901-0. [PubMed:36056035 ]
LOTUS database [Link]

MOL for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

3D MOL for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

3D SDF for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

3D-SDF for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

PDB for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

3D PDB for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

SMILES for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

INCHI for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)

Structure for NP0301581 ([(1r,6s,7r,9r,14s,15s,23s,25s,27r)-4,6,11,27-tetrahydroxy-7,23-dimethyl-19-[(2-methyl-4-oxochromen-5-yl)methyl]-2,13,21-trioxo-8,16,20,24-tetraoxaheptacyclo[13.7.3.2⁶,⁹.0¹,¹⁴.0³,¹².0⁵,¹⁰.0¹⁷,²²]heptacosa-3,5(10),11,17(22),18-pentaen-25-yl]acetic acid)