NP-MRD: Showing NP-Card for 4'-hydroxy-3'-methoxy-(S)-mitorubrin (NP0006120)

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Record Information

Version

2.0

Created at

2020-12-09 03:10:59 UTC

Updated at

2021-07-15 16:53:54 UTC

NP-MRD ID

NP0006120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4'-hydroxy-3'-methoxy-(S)-mitorubrin

Provided By

NPAtlas

Description

4'-hydroxy-3'-methoxy-(S)-mitorubrin is found in Penicillium citrinum and Talaromyces radicus. Based on a literature review very few articles have been published on (7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 50 52  0  0  0  0            999 V2000
    8.8530   -0.9111   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.5691    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.4651    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -1.0849    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.9954    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.5624    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.4170    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.9804    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.5611    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4679    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.3557    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.7791    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.7615    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    0.8292   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -0.1981   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4777   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.1123   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.0660   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3690    2.1336   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    3.3076   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.0243   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8866    3.2188    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.3455    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.4954   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -0.1382    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.7155    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2504    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -0.5027    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2928   -0.4412   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.4658   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -2.4976    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -3.0497    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1298    3.7997    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7034    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.2021    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.7748   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
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    7.4078   -0.5691    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0
  3  4  1  0
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M  END


  Mrv1652306242118253D          

 50 52  0  0  0  0            999 V2000
    8.8530   -0.9111   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.5691    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0224   -1.0849    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0432   -0.4679    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.3557    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30  4  1  0  0  0  0
 28  6  1  0  0  0  0
 23 15  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  5 36  1  0  0  0  0
  7 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 45  1  0  0  0  0
 22 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006120

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C(=O)O[C@]2(C(=O)C([H])=C3C([H])=C(OC([H])=C3C2=O)C(\[H])=C(/[H])C([H])([H])[H])C([H])([H])[H])C(OC([H])([H])[H])=C1O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-10,23,25H,1-4H3/b6-5+/t22-/m0/s1

> <INCHI_KEY>
VKQIAFMFEISHPG-BDNZGDGKSA-N

> <FORMULA>
C22H20O8

> <MOLECULAR_WEIGHT>
412.394

> <EXACT_MASS>
412.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
41.863214169622495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.3692073886666667

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.165914412660857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.846768270359233

> <JCHEM_PKA_STRONGEST_BASIC>
-4.782736320208685

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000003

> <JCHEM_REFRACTIVITY>
111.03059999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 52  0  0  0  0  0  0  0  0999 V2000
    8.8530   -0.9111   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.5691    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.4651    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -1.0849    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.9954    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.5624    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.4170    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.9804    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.8246   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.5611    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4679    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.3557    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.7791    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.7615    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    0.8292   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -0.1981   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4777   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.1123   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.0660   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    1.1918   -2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    2.1336   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    3.3076   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.0243   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    3.1196    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    3.2188    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.3455    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.4954   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -0.1382    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.7155    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2504    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -0.5027    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -1.9990   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.4412   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.4658   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -2.4976    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -3.0497    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -3.4709    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -0.8836    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.1162    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.5565    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0007   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.1746   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.3681   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -0.9434   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6064    0.4171   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    3.4110   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    3.7997    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7034    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.2021    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.7748   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30  4  1  0
 28  6  1  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 29 50  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       8.853  -0.911  -0.006  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.408  -0.569   0.009  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.449  -1.465   0.095  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.022  -1.085   0.107  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.075  -1.995   0.194  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.685  -1.562   0.201  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.679  -2.417   0.286  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.311  -1.980   0.292  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.581  -2.825   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.075  -0.561   0.634  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.043  -0.468   2.145  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.340  -0.356   0.100  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.088   0.779   0.173  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.624   1.762   0.779  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.402   0.829  -0.450  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.987  -0.198  -1.130  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.256  -1.478  -1.259  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.247  -0.112  -1.715  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.940   1.066  -1.602  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.205   1.192  -2.174  0.00  0.00           O+0
HETATM   21  C   UNK     0      -5.369   2.134  -0.913  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.082   3.308  -0.813  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.121   2.024  -0.344  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.603   3.120   0.330  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.887   3.219   1.716  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.981   0.346   0.116  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.731   1.495  -0.313  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.356  -0.138   0.113  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.359   0.716   0.029  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.657   0.250   0.026  0.00  0.00           O+0
HETATM   31  H   UNK     0       9.397  -0.503   0.864  0.00  0.00           H+0
HETATM   32  H   UNK     0       8.986  -1.999  -0.132  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.293  -0.441  -0.929  0.00  0.00           H+0
HETATM   34  H   UNK     0       7.114   0.466  -0.053  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.692  -2.498   0.159  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.290  -3.050   0.260  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.944  -3.471   0.350  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.958  -0.884   2.612  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.797  -1.116   2.490  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.190   0.557   2.500  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.172  -2.001  -0.280  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.830  -2.175  -1.905  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.271  -1.368  -1.773  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.690  -0.943  -2.251  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.606   0.417  -2.668  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.001   3.411  -1.223  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.130   3.800   2.270  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.889   3.703   1.845  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.981   2.202   2.134  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.110   1.775  -0.037  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   35                                                  
CONECT    4    3    5   30                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   26                                             
CONECT   11   10   38   39   40                                             
CONECT   12   10   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16   41   42   43                                             
CONECT   18   16   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   45                                                       
CONECT   21   19   22   23                                                  
CONECT   22   21   46                                                       
CONECT   23   21   24   15                                                  
CONECT   24   23   25                                                       
CONECT   25   24   47   48   49                                             
CONECT   26   10   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29    6                                                  
CONECT   29   28   30   50                                                  
CONECT   30   29    4                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    5                                                            
CONECT   37    7                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   25                                                            
CONECT   48   25                                                            
CONECT   49   25                                                            
CONECT   50   29                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  104    0
END

RDKit          3D

50 52  0  0  0  0  0  0  0  0999 V2000
    8.8530   -0.9111   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4078   -0.5691    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4489   -1.4651    0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224   -1.0849    0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747   -1.9954    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -1.5624    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790   -2.4170    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112   -1.9804    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -2.8246   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.5611    0.6344 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0432   -0.4679    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3402   -0.3557    0.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    0.7791    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240    1.7615    0.7789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    0.8292   -0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9871   -0.1981   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2561   -1.4777   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -0.1123   -1.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    1.0660   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2046    1.1918   -2.1742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690    2.1336   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0825    3.3076   -0.8129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1210    2.0243   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    3.1196    0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8866    3.2188    1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    0.3455    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    1.4954   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -0.1382    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592    0.7155    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6574    0.2504    0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -0.5027    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857   -1.9990   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2928   -0.4412   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1139    0.4658   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917   -2.4976    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2902   -3.0497    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -3.4709    0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -0.8836    2.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -1.1162    2.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1902    0.5565    2.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1723   -2.0007   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -2.1746   -1.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708   -1.3681   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6901   -0.9434   -2.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6064    0.4171   -2.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0008    3.4110   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    3.7997    2.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8894    3.7034    1.8445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.2021    2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1101    1.7748   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 16 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 23 24  1  0
 24 25  1  0
 10 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  2  0
 29 30  1  0
 30  4  1  0
 28  6  1  0
 23 15  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  5 36  1  0
  7 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 20 45  1  0
 22 46  1  0
 25 47  1  0
 25 48  1  0
 25 49  1  0
 29 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(7S)-7-Methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoic acid	Generator

Chemical Formula

C₂₂H₂₀O₈

Average Mass

412.3940 Da

Monoisotopic Mass

412.11582 Da

IUPAC Name

(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]-7,8-dihydro-6H-isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate

Traditional Name

(7S)-7-methyl-6,8-dioxo-3-[(1E)-prop-1-en-1-yl]isochromen-7-yl 3,4-dihydroxy-2-methoxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=C(C(=O)O[C@@]2(C)C(=O)C=C3C=C(OC=C3C2=O)\C=C\C)C(C)=CC(O)=C1O

InChI Identifier

InChI=1S/C22H20O8/c1-5-6-13-8-12-9-16(24)22(3,20(26)14(12)10-29-13)30-21(27)17-11(2)7-15(23)18(25)19(17)28-4/h5-10,23,25H,1-4H3/b6-5+/t22-/m0/s1

InChI Key

VKQIAFMFEISHPG-BDNZGDGKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Penicillium citrinum	NPAtlas	16317828
Talaromyces radicus	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	3.2	ALOGPS
logP	3.37	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.85	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	119.36 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.03 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA005546

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34559250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46861777

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 4'-hydroxy-3'-methoxy-(S)-mitorubrin (NP0006120)

MOL for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

3D MOL for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

3D SDF for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

3D-SDF for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

PDB for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

3D PDB for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

SMILES for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

INCHI for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

Structure for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)

3D Structure for NP0006120 (4'-hydroxy-3'-methoxy-(S)-mitorubrin)