NP-MRD: Showing NP-Card for methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate (NP0297523)

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Record Information

Version

2.0

Created at

2022-09-10 07:56:04 UTC

Updated at

2022-09-10 07:56:04 UTC

NP-MRD ID

NP0297523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate

Description

2-Hydroxygarvin A 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 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate is found in Garveia annulata. 2-Hydroxygarvin A is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251508512D          

 30 32  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -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
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.7933    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 30  2  0  0  0  0
 14 30  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -2.0538    4.3475    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    2.8947    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    2.0135   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.5918   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.2811    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474    0.2566    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5808    0.7099    1.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9563    0.2773   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2904    0.8078   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.6193    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7104   -2.3949    0.7467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6207   -3.7731    1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.1405    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2681   -1.3105    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0034   -1.8610    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1113   -1.1078   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8770    0.2234   -0.5329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    0.8120   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    2.1177   -0.7548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    0.0174   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    1.0499   -0.8897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766    1.9702   -1.7515 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.7666   -0.2188 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2171    1.3602    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825    1.3954   -0.8806 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5272   -0.7052   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6519   -1.1158    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4671   -1.7100   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399   -2.2508   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -2.7912    0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    4.7352    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    4.4590   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936    4.9398    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    2.8754    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931    2.6324    1.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.4326   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1307    2.0599   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7117    0.6956    0.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3296    1.8742   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9743    0.1894   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673   -3.9295    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -4.4037    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385   -4.0335    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1794   -3.1898    0.6153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -2.9117    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    2.8179   -0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    0.8058    1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1911    1.3615    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8908    2.4148    1.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296    1.7378   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -3.0068   -1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -2.5911   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217   -1.3678   -2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6731   -3.2147    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -3.6173    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6633   -2.3162    1.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4 20  2  0
 20 18  1  0
 18 19  1  0
 18 17  2  0
 17 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  6
 23 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  0
 28 16  1  0
 16 15  2  0
 15 14  1  0
 14 13  2  0
 13 10  1  0
 10 11  1  0
 11 12  1  0
 10  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5  4  1  0
 14 20  1  0
 16 17  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
 19 46  1  0
 24 47  1  0
 24 48  1  0
 24 49  1  0
 25 50  1  0
 29 51  1  0
 29 52  1  0
 29 53  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 15 45  1  0
 13 44  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
  9 38  1  0
  9 39  1  0
  9 40  1  0
M  END


  Mrv1533004251508512D          

 30 32  0  0  0  0            999 V2000
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    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
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   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
   -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
    0.7145   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401   -0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.7933    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
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561   -3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  4 30  2  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0297523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1=C2C(O)=C3C(=O)C(C)(O)C(=O)C(C)(C)C3=CC2=CC(OC)=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H26O7/c1-7-8-12-15-11(10-14(29-5)16(12)20(26)30-6)9-13-17(18(15)24)19(25)23(4,28)21(27)22(13,2)3/h9-10,24,28H,7-8H2,1-6H3

> <INCHI_KEY>
PRAZMVBMBFPZFN-UHFFFAOYSA-N

> <FORMULA>
C23H26O7

> <MOLECULAR_WEIGHT>
414.454

> <EXACT_MASS>
414.167853177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
44.31455361124166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propyl-5,6,7,8-tetrahydroanthracene-2-carboxylate

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
5.014725165333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.479262155967644

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.161545107164503

> <JCHEM_PKA_STRONGEST_BASIC>
-4.372534240784842

> <JCHEM_POLAR_SURFACE_AREA>
110.13000000000001

> <JCHEM_REFRACTIVITY>
111.30969999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.861  -1.633   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.851  -3.347   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.724  -6.750   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.278  -6.750   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14                                                       
CONECT   14   13   15   30                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   23                                             
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   20   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   17   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28    4   14                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₆O₇

Average Mass

414.4540 Da

Monoisotopic Mass

414.16785 Da

IUPAC Name

methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propyl-5,6,7,8-tetrahydroanthracene-2-carboxylate

Traditional Name

methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate

CAS Registry Number

Not Available

SMILES

CCCC1=C2C(O)=C3C(=O)C(C)(O)C(=O)C(C)(C)C3=CC2=CC(OC)=C1C(=O)OC

InChI Identifier

InChI=1S/C23H26O7/c1-7-8-12-15-11(10-14(29-5)16(12)20(26)30-6)9-13-17(18(15)24)19(25)23(4,28)21(27)22(13,2)3/h9-10,24,28H,7-8H2,1-6H3

InChI Key

PRAZMVBMBFPZFN-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
Garveia annulata	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
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Naphthoquinone
1-naphthol
O-methoxybenzoic acid or derivatives
Tetralin
Anisole
Aryl alkyl ketone
Aryl ketone
Quinone
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Acyloin
Vinylogous acid
Methyl ester
Tertiary alcohol
Cyclic ketone
Ketone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organooxygen compound
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	3.87	ALOGPS
logP	5.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.16	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	110.13 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.31 m³·mol⁻¹	ChemAxon
Polarizability	44.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

21609882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate (NP0297523)

MOL for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

3D MOL for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

3D SDF for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

3D-SDF for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

PDB for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

3D PDB for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

SMILES for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

INCHI for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

Structure for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)

3D Structure for NP0297523 (methyl 7,9-dihydroxy-3-methoxy-5,5,7-trimethyl-6,8-dioxo-1-propylanthracene-2-carboxylate)