NP-MRD: Showing NP-Card for methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate (NP0207727)

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Record Information

Version

2.0

Created at

2022-09-05 04:27:01 UTC

Updated at

2022-09-05 04:27:01 UTC

NP-MRD ID

NP0207727

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate

Description

Methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,2,3,4,7,8,9,10-octahydrotetracene-1-carboxylate belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate is found in Actinoalloteichus cyanogriseus. Based on a literature review very few articles have been published on methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,2,3,4,7,8,9,10-octahydrotetracene-1-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052206272D          

 29 32  0  0  0  0            999 V2000
   -3.2380   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.5692    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
   -2.4256   -4.4877    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
   -1.4289   -2.4750    0.0000 C   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.0000   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  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  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
   -4.3359    2.7487    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419    2.1118    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    0.6363    0.0937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8601    0.4810   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669   -0.1387    1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459    0.0133    2.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.0436    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.0942   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    0.1134   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1846    0.0859   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805    0.1072   -1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    0.0782   -0.9355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.0287    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6296    0.0047    1.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9255   -0.0448    2.6314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3519    0.0348    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471    0.0138    1.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064   -0.0358    2.9636 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0499   -0.0014    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2518    0.1016    2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.1535    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9762    0.4564   -1.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6600    0.1050   -1.9182 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6740   -1.1168   -2.5877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6033    0.1313   -0.9333 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9741   -1.1376   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528   -1.2036   -2.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0507   -2.3353   -0.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998   -3.5632   -1.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2284    3.1340    0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579    3.6074    1.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152    2.0692    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4795    2.5890   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    2.3423    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.5755   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5823   -1.2244    1.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    0.0680    2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.9152    2.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353    0.8848    2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    0.1530   -2.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1014    0.1466   -2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -0.0718    3.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966   -0.0466    3.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5490   -1.2204   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    0.3996    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7807    0.0372   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1757    1.5428   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    0.8795   -2.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9331   -1.7201   -2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.9272   -1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557   -4.1217   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1828   -3.4968   -2.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8269   -4.1982   -0.6184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 23  1  0
 23 24  1  0
 23 22  1  0
 22 21  1  0
 21 19  1  0
 19 20  2  0
 19 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
  8 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 25  3  1  0
 17  7  1  0
 16 10  1  0
 13 12  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  9 40  1  0
 11 41  1  0
 23 48  1  6
 24 49  1  0
 22 46  1  0
 22 47  1  0
 21 44  1  0
 21 45  1  0
 15 42  1  0
 18 43  1  0
 25 50  1  6
 29 51  1  0
 29 52  1  0
 29 53  1  0
M  END


  Mrv1652309052206272D          

 29 32  0  0  0  0            999 V2000
   -3.2380   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9559   -3.5692    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
   -2.4256   -4.4877    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
   -1.4289   -2.4750    0.0000 C   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    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
   -0.0000   -2.4750    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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   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 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  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  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207727

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1(O)CCC2=C(C=C3C=C4C(O)CCC(=O)C4=C(O)C3=C2O)C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-3-22(28)7-6-11-12(18(22)21(27)29-2)8-10-9-13-14(23)4-5-15(24)17(13)20(26)16(10)19(11)25/h8-9,14,18,23,25-26,28H,3-7H2,1-2H3

> <INCHI_KEY>
HGFBNXFMFYYSTI-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.37220599753593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,2,3,4,7,8,9,10-octahydrotetracene-1-carboxylate

> <JCHEM_LOGP>
2.4758404863333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.091299517629556

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.74593794620484

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1607845899970695

> <JCHEM_POLAR_SURFACE_AREA>
124.29

> <JCHEM_REFRACTIVITY>
105.42309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate

> <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      -6.044  -5.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.518  -6.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.528  -8.377   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   25                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   23                                                  
CONECT   13   12   14   19                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16    7   18                                                  
CONECT   18   17                                                            
CONECT   19   13   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   12   24                                                  
CONECT   24   23                                                            
CONECT   25    8    3   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,2,3,4,7,8,9,10-octahydrotetracene-1-carboxylic acid	Generator

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,2,3,4,7,8,9,10-octahydrotetracene-1-carboxylate

Traditional Name

methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CCC1(O)CCC2=C(C=C3C=C4C(O)CCC(=O)C4=C(O)C3=C2O)C1C(=O)OC

InChI Identifier

InChI=1S/C22H24O7/c1-3-22(28)7-6-11-12(18(22)21(27)29-2)8-10-9-13-14(23)4-5-15(24)17(13)20(26)16(10)19(11)25/h8-9,14,18,23,25-26,28H,3-7H2,1-2H3

InChI Key

HGFBNXFMFYYSTI-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
Actinoalloteichus cyanogriseus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
1-naphthalenecarboxylic acid or derivatives
1-naphthol
Naphthalene
Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Tertiary alcohol
Vinylogous acid
Methyl ester
Secondary alcohol
Ketone
Carboxylic acid ester
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	2.48	ChemAxon
pKa (Strongest Acidic)	7.75	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	124.29 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	42.37 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162853767

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate (NP0207727)

MOL for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

3D MOL for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

3D SDF for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

3D-SDF for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

PDB for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

3D PDB for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

SMILES for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

INCHI for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

Structure for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)

3D Structure for NP0207727 (methyl 2-ethyl-2,5,6,10-tetrahydroxy-7-oxo-1,3,4,8,9,10-hexahydrotetracene-1-carboxylate)