NP-MRD: Showing NP-Card for ({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid (NP0299451)

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Record Information

Version

1.0

Created at

2022-09-10 11:16:51 UTC

Updated at

2022-09-10 11:16:51 UTC

NP-MRD ID

NP0299451

Secondary Accession Numbers

None

Natural Product Identification

Common Name

({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid

Description

133806-63-0 Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on 133806-63-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102213162D          

 58 64  0  0  0  0            999 V2000
    7.8482    1.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2629   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
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  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 12 13  2  0  0  0  0
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 16 17  2  0  0  0  0
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 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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  7 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END

     RDKit          3D

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 17 16  2  0
 16 15  1  0
 15 14  2  0
 15 55  1  0
 55 56  1  0
 55 34  1  0
 34 35  1  0
 35 36  1  0
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 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
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 47 48  1  0
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 49 50  1  0
 49 51  1  0
 51 52  1  0
 42 53  1  0
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 34 20  1  0
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 27 28  1  0
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 29 31  1  0
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 24 22  1  0
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 12 10  1  0
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  9  3  1  0
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 14 13  1  0
 53 36  1  0
 21 20  1  0
 19 16  1  0
 51 44  1  0
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 18 66  1  0
 14 65  1  0
 55 96  1  1
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 34 76  1  1
 36 77  1  1
 38 78  1  1
 39 79  1  0
 39 80  1  0
 39 81  1  0
 40 82  1  1
 41 83  1  0
 42 84  1  1
 44 85  1  1
 46 86  1  0
 46 87  1  0
 47 88  1  6
 48 89  1  0
 49 90  1  6
 50 91  1  0
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 52 93  1  0
 53 94  1  6
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 33 75  1  0
 26 71  1  0
 28 72  1  0
 28 73  1  0
 31 74  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 21 67  1  0
  9 64  1  0
M  END


  Mrv1652309102213162D          

 58 64  0  0  0  0            999 V2000
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    7.0555    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2721   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.6710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -1.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2997   -0.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942    0.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    1.3278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0782    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8708    0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    1.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182    2.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126    2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    2.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653    3.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    2.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634    4.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163   -1.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -2.7909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7053   -3.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -3.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1108   -4.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763   -4.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690   -4.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2671   -3.4773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -3.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6542   -3.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -3.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -4.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0505   -5.1934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6634   -4.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653   -5.6511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -2.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016   -2.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6776   -0.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8758   -1.5324    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 24 32  2  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  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
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  1  0  0  0  0
 44 51  1  0  0  0  0
 51 52  1  0  0  0  0
 42 53  1  0  0  0  0
 36 53  1  0  0  0  0
 53 54  1  0  0  0  0
 34 55  1  0  0  0  0
 15 55  1  0  0  0  0
 55 56  1  0  0  0  0
 13 57  1  0  0  0  0
  7 57  1  0  0  0  0
 57 58  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0299451

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(O)=C2C(=O)C3=C(C(O)=C4C(=C3)C(O)C(OC3OC(C)C(O)C(OC5OCC(O)C(O)C5O)C3O)C3=C4C(O)=C(C(O)=NCC(O)=O)C(C)=C3)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H39NO19/c1-10-4-16-23(30(49)20(10)36(53)39-8-19(42)43)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(40)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(44)11(2)56-38)58-37-32(51)29(48)18(41)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,40-41,44,47-52H,8-9H2,1-3H3,(H,39,53)(H,42,43)

> <INCHI_KEY>
IHDSFXZBMQANRD-UHFFFAOYSA-N

> <FORMULA>
C38H39NO19

> <MOLECULAR_WEIGHT>
813.718

> <EXACT_MASS>
813.21162804

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
81.54150147870442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

> <JCHEM_LOGP>
1.8817726700000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.837911873597194

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.08648480691365

> <JCHEM_PKA_STRONGEST_BASIC>
-3.67268677105731

> <JCHEM_POLAR_SURFACE_AREA>
332.24999999999994

> <JCHEM_REFRACTIVITY>
192.63930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
({[10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)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      14.650   2.478   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      13.170   2.906   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      12.061   1.838   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.431   0.343   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.321  -0.725   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      11.691  -2.220   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.841  -0.298   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.471   1.197   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.581   2.265   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.992   1.624   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       7.622   3.119   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.882   0.556   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.252  -0.938   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.142  -2.006   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.663  -1.579   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.293  -0.084   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.403   0.984   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       5.033   2.478   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.813   0.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.704  -0.725   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.224  -0.298   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.146   1.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.625   1.624   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.964   2.265   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.594   3.760   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.704   4.828   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -0.886   4.187   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -1.256   5.682   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.735   6.109   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -3.845   5.041   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -3.105   7.604   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       2.443   1.838   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.553   2.906   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.073  -2.220   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.964  -3.288   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       1.334  -4.783   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.813  -5.210   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       3.183  -6.705   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.663  -7.132   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.073  -7.772   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.443  -9.267   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.594  -7.345   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.516  -8.413   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.995  -7.986   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.365  -6.491   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -3.845  -6.064   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.955  -7.132   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -6.434  -6.705   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.585  -8.627   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -5.694  -9.694   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -3.105  -9.054   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -2.735 -10.549   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       0.224  -5.850   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.256  -5.423   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       3.553  -2.647   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.923  -4.142   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.732  -1.366   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       9.101  -2.861   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   57                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    3                                                       
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14   57                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   55                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   12   18                                                  
CONECT   18   17                                                            
CONECT   19   16   20   32                                                  
CONECT   20   19   21   34                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   32                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   24   19   33                                                  
CONECT   33   32                                                            
CONECT   34   20   35   55                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   53                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   51                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   44   52                                                  
CONECT   52   51                                                            
CONECT   53   42   36   54                                                  
CONECT   54   53                                                            
CONECT   55   34   15   56                                                  
CONECT   56   55                                                            
CONECT   57   13    7   58                                                  
CONECT   58   57                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Value	Source
2'-Demethylbenanomicin a	MeSH

Chemical Formula

C₃₈H₃₉NO₁₉

Average Mass

813.7180 Da

Monoisotopic Mass

813.21163 Da

IUPAC Name

2-({[10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

Traditional Name

({[10-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-2,5,11,17-tetrahydroxy-19-methoxy-7-methyl-15,22-dioxopentacyclo[12.8.0.0^{3,12}.0^{4,9}.0^{16,21}]docosa-1(14),2,4(9),5,7,12,16,18,20-nonaen-6-yl](hydroxy)methylidene}amino)acetic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(O)=C2C(=O)C3=C(C(O)=C4C(=C3)C(O)C(OC3OC(C)C(O)C(OC5OCC(O)C(O)C5O)C3O)C3=C4C(O)=C(C(O)=NCC(O)=O)C(C)=C3)C(=O)C2=C1

InChI Identifier

InChI=1S/C38H39NO19/c1-10-4-16-23(30(49)20(10)36(53)39-8-19(42)43)22-14(7-15-24(31(22)50)27(46)13-5-12(54-3)6-17(40)21(13)26(15)45)28(47)34(16)57-38-33(52)35(25(44)11(2)56-38)58-37-32(51)29(48)18(41)9-55-37/h4-7,11,18,25,28-29,32-35,37-38,40-41,44,47-52H,8-9H2,1-3H3,(H,39,53)(H,42,43)

InChI Key

IHDSFXZBMQANRD-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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Phenanthrene
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
2-naphthalenecarboxamide
2-naphthalenecarboxylic acid or derivatives
Disaccharide
Glycosyl compound
1-naphthol
O-glycosyl compound
Alpha-amino acid or derivatives
Salicylic acid or derivatives
Anisole
Aryl ketone
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Alcohol
Organopnictogen compound
Organonitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.88	ChemAxon
pKa (Strongest Acidic)	3.09	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	332.25 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	192.64 m³·mol⁻¹	ChemAxon
Polarizability	81.54 Å³	ChemAxon
Number of Rings	7	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

170508

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196860

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for ({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid (NP0299451)

MOL for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

3D MOL for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

3D SDF for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

3D-SDF for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

PDB for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

3D PDB for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

SMILES for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

INCHI for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

Structure for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)

3D Structure for NP0299451 (({[5-({3,5-dihydroxy-6-methyl-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-1,6,9,14-tetrahydroxy-11-methoxy-3-methyl-8,13-dioxo-5h,6h-naphtho[1,2-b]anthracen-2-yl](hydroxy)methylidene}amino)acetic acid)