NP-MRD: Showing NP-Card for 5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione (NP0208478)

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Record Information

Version

2.0

Created at

2022-09-05 05:29:49 UTC

Updated at

2022-09-05 05:29:49 UTC

NP-MRD ID

NP0208478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione

Description

5-(4-Amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Based on a literature review very few articles have been published on 5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207292D          

 33 37  0  0  0  0            999 V2000
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -2.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 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
 12 20  1  0  0  0  0
 11 21  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
  2 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END

     RDKit          3D

 56 60  0  0  0  0  0  0  0  0999 V2000
   -0.4732   -2.1429   -4.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750   -1.5943   -3.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481   -1.6494   -3.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3308   -1.1578   -1.9499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -1.2851   -1.9902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338   -0.5851   -0.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2796   -0.1279    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5247    0.4008    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628    0.4715    1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.9496    2.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4937    0.0046    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9335    0.0884    0.0766 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5972    0.9649   -0.9941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    1.3990   -0.2562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5348    2.3393    0.7625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    0.1134    0.3376 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9007    0.1082    0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -1.1534   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5406   -1.7111   -1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.1917   -0.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2322   -0.5178   -1.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219   -1.0240   -2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790    0.9710    2.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4751    1.4326    3.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    1.0094    2.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    1.5893    3.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6121    2.1258    4.6721 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6395    1.6312    3.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3850    1.1115    2.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7525    0.5374    1.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3683    0.4871    1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7251   -0.1026    0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599   -0.5401   -0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2899   -1.4518   -4.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3060    0.4035    1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520    1.8881   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5980    1.8361   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124    3.2480    0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731    1.8746    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    0.1940    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119   -0.8011   -0.0503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -1.9208    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085   -2.0319   -2.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1724   -0.8685   -1.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744   -2.4989   -1.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4811   -0.9812   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6763    2.2093    4.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    2.0789    4.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4695    1.1426    2.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    0.1132    0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 20  1  0
 20 12  1  0
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 12 11  1  0
 11  9  2  0
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  3 37  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 22 52  1  0
M  END


  Mrv1652309052207292D          

 33 37  0  0  0  0            999 V2000
    6.1154    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -2.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052   -1.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453   -2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555   -2.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753   -3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154   -3.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -2.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 21 22  2  0  0  0  0
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 23 24  2  0  0  0  0
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 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0208478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CC(N)C1O)C1=C(O)C2=C(C(=O)C3=CC=CC(O)=C3C2=O)C2=C(O)C=C(C)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H23NO7/c1-9-6-12-17(15(28)7-9)20-21(24(31)18-11(23(20)30)4-3-5-14(18)27)25(32)19(12)16-8-13(26)22(29)10(2)33-16/h3-7,10,13,16,22,27-29,32H,8,26H2,1-2H3

> <INCHI_KEY>
YNBJLMMIDVNPQX-UHFFFAOYSA-N

> <FORMULA>
C25H23NO7

> <MOLECULAR_WEIGHT>
449.459

> <EXACT_MASS>
449.147452085

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
46.89155493733412

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyl-7,12-dihydrotetraphene-7,12-dione

> <JCHEM_LOGP>
2.6403737981910016

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.221023821155356

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.414622067996691

> <JCHEM_PKA_STRONGEST_BASIC>
9.496236364075584

> <JCHEM_POLAR_SURFACE_AREA>
150.31

> <JCHEM_REFRACTIVITY>
120.72009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.375   3.098   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.870  -2.431   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.366  -3.887   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.383  -2.140   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.391  -3.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.903  -3.013   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.911  -4.178   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.424  -3.887   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.407  -5.633   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.415  -6.797   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.895  -5.924   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.391  -7.379   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       7.887  -4.760   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.350  -1.558   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.846  -3.013   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   21                                                  
CONECT    7    6    8   32                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   21                                                  
CONECT   12   11   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   12                                                       
CONECT   21   11    6   22                                                  
CONECT   22   21    2                                                       
CONECT   23    8   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   25   32                                                  
CONECT   32   31    7   33                                                  
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₃NO₇

Average Mass

449.4590 Da

Monoisotopic Mass

449.14745 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1OC(CC(N)C1O)C1=C(O)C2=C(C(=O)C3=CC=CC(O)=C3C2=O)C2=C(O)C=C(C)C=C12

InChI Identifier

InChI=1S/C25H23NO7/c1-9-6-12-17(15(28)7-9)20-21(24(31)18-11(23(20)30)4-3-5-14(18)27)25(32)19(12)16-8-13(26)22(29)10(2)33-16/h3-7,10,13,16,22,27-29,32H,8,26H2,1-2H3

InChI Key

YNBJLMMIDVNPQX-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 angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
Anthraquinone
9,10-anthraquinone
Phenanthrol
Phenanthrene
Anthracene
1-naphthol
2-naphthol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
1,2-aminoalcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
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

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

162954296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione (NP0208478)

MOL for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

3D MOL for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

3D SDF for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

3D-SDF for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

PDB for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

3D PDB for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

SMILES for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

INCHI for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

Structure for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)

3D Structure for NP0208478 (5-(4-amino-5-hydroxy-6-methyloxan-2-yl)-1,6,8-trihydroxy-3-methyltetraphene-7,12-dione)