NP-MRD: Showing NP-Card for methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate (NP0193973)

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Record Information

Version

2.0

Created at

2022-09-04 11:32:53 UTC

Updated at

2022-09-04 11:32:53 UTC

NP-MRD ID

NP0193973

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

Description

Heliquinomycin belongs to the class of organic compounds known as pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety. methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate was first documented in 2006 (PMID: 17020325). Based on a literature review a small amount of articles have been published on Heliquinomycin (PMID: 32244447) (PMID: 22023799) (PMID: 19438708) (PMID: 19175308).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042213322D          

 50 56  0  0  1  0            999 V2000
    8.8942    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4394    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1300   -0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7181   -2.4886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1309   -3.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0580   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3709    2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7551    2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    2.0795    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  2  0  0  0  0
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  7  8  2  0  0  0  0
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  7 13  1  0  0  0  0
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 33 34  1  0  0  0  0
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 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
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 30 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
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 44 45  1  0  0  0  0
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 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
  9 50  1  0  0  0  0
M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
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 38 71  1  0
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 35 67  1  1
 36 68  1  0
M  END


  Mrv1652309042213322D          

 50 56  0  0  1  0            999 V2000
    8.8942    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4464    1.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1917    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7439    0.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3847    0.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8325    1.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0256    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4734    1.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4118    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093   -0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7709    0.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3231   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0684   -1.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -0.2004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    0.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526    1.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4394    1.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250    1.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686    2.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3274    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4992    0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968    0.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7173    0.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1300   -0.3451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7177   -1.0596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1304   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -2.4886    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1309   -3.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -3.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -2.4888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4809   -3.2034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -1.7745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6554   -1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -1.0599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -0.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -1.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1015   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0702    0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549    0.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4679    0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    2.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    1.9078    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7551    2.5207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1143    2.0795    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  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
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  1  6  0  0  0
 30 29  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 37 39  1  0  0  0  0
 30 39  1  0  0  0  0
 24 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 46  1  0  0  0  0
 23 46  1  0  0  0  0
 46 47  2  0  0  0  0
 18 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
  9 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193973

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@@H](O[C@@H]2C3=C(O)C4=C(C(O)=C3O[C@@]22OC3=C(C[C@H]2O)C=C2C=C(OC(=O)C2=C3O)C(=O)OC)C(=O)C(OC)=CC4=O)O[C@H](C)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30O17/c1-10-23(36)15(44-3)9-18(46-10)48-30-22-25(38)20-13(34)8-14(43-2)24(37)21(20)27(40)29(22)50-33(30)17(35)7-12-5-11-6-16(31(41)45-4)47-32(42)19(11)26(39)28(12)49-33/h5-6,8,10,15,17-18,23,30,35-36,38-40H,7,9H2,1-4H3/t10-,15+,17-,18-,23-,30-,33-/m1/s1

> <INCHI_KEY>
MLFZQFHGXSVTGX-OEQCCVQYSA-N

> <FORMULA>
C33H30O17

> <MOLECULAR_WEIGHT>
698.586

> <EXACT_MASS>
698.148299506

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
67.63893738670905

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R,3'R)-3',4,9,10'-tetrahydroxy-3-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

> <JCHEM_LOGP>
3.611638290333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.718009913641168

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.089072748788128

> <JCHEM_PKA_STRONGEST_BASIC>
-3.471460572624342

> <JCHEM_POLAR_SURFACE_AREA>
243.26999999999992

> <JCHEM_REFRACTIVITY>
166.1068

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,3'R)-3',4,9,10'-tetrahydroxy-3-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      16.602   4.020   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      17.633   2.876   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      17.158   1.411   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.189   0.267   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.652   1.091   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.621   2.235   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.114   1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.084   3.058   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.577   2.738   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.102   1.273   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.133   0.129   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.657  -1.336   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.639   0.449   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.670  -0.695   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.194  -2.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      15.176  -0.374   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.596   0.952   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.565   2.096   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.420   3.127   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.087   2.356   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.622   2.832   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.301   4.338   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.478   1.801   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.798   0.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.263  -0.181   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.584  -1.687   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.407   0.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.939   0.689   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.709  -0.644   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.940  -1.978   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.710  -3.311   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.941  -4.645   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.711  -5.979   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.941  -7.313   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.401  -4.646   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.631  -5.980   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       4.630  -3.312   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.090  -3.313   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.400  -1.978   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.654  -0.736   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.975  -2.243   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.190  -0.261   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.131   1.245   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.596   1.721   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.740   0.690   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.013   2.276   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.692   3.783   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.040   3.561   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       7.010   4.705   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.547   3.882   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   50                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5                                                       
CONECT   17   10   18                                                       
CONECT   18   17   19   28   48                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   46                                                  
CONECT   24   23   25   40                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27   18   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   30                                                       
CONECT   40   24   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   46                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   43   23   47                                                  
CONECT   47   46                                                            
CONECT   48   18   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48    9                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₀O₁₇

Average Mass

698.5860 Da

Monoisotopic Mass

698.14830 Da

IUPAC Name

methyl (2R,3R,3'R)-3',4,9,10'-tetrahydroxy-3-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-4',5,8,9'-tetrahydro-3H,3'H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

Traditional Name

methyl (2R,3R,3'R)-3',4,9,10'-tetrahydroxy-3-{[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3H-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@@H](O[C@@H]2C3=C(O)C4=C(C(O)=C3O[C@@]22OC3=C(C[C@H]2O)C=C2C=C(OC(=O)C2=C3O)C(=O)OC)C(=O)C(OC)=CC4=O)O[C@H](C)[C@H]1O

InChI Identifier

InChI=1S/C33H30O17/c1-10-23(36)15(44-3)9-18(46-10)48-30-22-25(38)20-13(34)8-14(43-2)24(37)21(20)27(40)29(22)50-33(30)17(35)7-12-5-11-6-16(31(41)45-4)47-32(42)19(11)26(39)28(12)49-33/h5-6,8,10,15,17-18,23,30,35-36,38-40H,7,9H2,1-4H3/t10-,15+,17-,18-,23-,30-,33-/m1/s1

InChI Key

MLFZQFHGXSVTGX-OEQCCVQYSA-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 pyranochromenes. These are organic heterocyclic compounds containing a pyran ring fused to a chromene (1-benzopyran) moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Pyranochromenes

Alternative Parents

Substituents

Pyranochromene
Naphthofuran
Hexose monosaccharide
Naphthoquinone
Glycosyl compound
Isocoumarin
O-glycosyl compound
Naphthalene
2-benzopyran
Coumaran
Quinone
Aryl ketone
Pyranone
1-hydroxy-4-unsubstituted benzenoid
Ketal
Benzenoid
Pyran
Oxane
Monosaccharide
Vinylogous acid
Methyl ester
Vinylogous ester
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Acetal
Carboxylic acid derivative
Polyol
Dialkyl ether
Ether
Oxacycle
Monocarboxylic acid or derivatives
Alcohol
Organooxygen compound
Organic oxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
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	3.61	ChemAxon
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	243.27 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	166.11 m³·mol⁻¹	ChemAxon
Polarizability	67.64 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

C00016053

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

101714016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhuang X, Wang Z, Peng C, Su C, Gao C, Wang Y, Huang S, Liu C: Characterization of Streptomyces piniterrae sp. nov. and Identification of the Putative Gene Cluster Encoding the Biosynthesis of Heliquinomycins. Microorganisms. 2020 Mar 31;8(4). pii: microorganisms8040495. doi: 10.3390/microorganisms8040495. [PubMed:32244447 ]
Sugiyama T, Chino M, Tsurimoto T, Nozaki N, Ishimi Y: Interaction of heliquinomycin with single-stranded DNA inhibits MCM4/6/7 helicase. J Biochem. 2012 Feb;151(2):129-37. doi: 10.1093/jb/mvr130. Epub 2011 Oct 24. [PubMed:22023799 ]
Ishimi Y, Sugiyama T, Nakaya R, Kanamori M, Kohno T, Enomoto T, Chino M: Effect of heliquinomycin on the activity of human minichromosome maintenance 4/6/7 helicase. FEBS J. 2009 Jun;276(12):3382-91. doi: 10.1111/j.1742-4658.2009.07064.x. Epub 2009 May 11. [PubMed:19438708 ]
Yunt Z, Reinhardt K, Li A, Engeser M, Dahse HM, Gutschow M, Bruhn T, Bringmann G, Piel J: Cleavage of four carbon-carbon bonds during biosynthesis of the griseorhodin a spiroketal pharmacophore. J Am Chem Soc. 2009 Feb 18;131(6):2297-305. doi: 10.1021/ja807827k. [PubMed:19175308 ]
Sorgel S, Azap C, Reissig HU: Synthesis of bisbenzannulated spiroketals-model studies for a modular approach to rubromycins. Org Lett. 2006 Oct 12;8(21):4875-8. doi: 10.1021/ol061932w. [PubMed:17020325 ]
LOTUS database [Link]

Showing NP-Card for methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate (NP0193973)

MOL for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D MOL for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D SDF for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D-SDF for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

PDB for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D PDB for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

SMILES for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

INCHI for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

Structure for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)

3D Structure for NP0193973 (methyl (2r,3r,3'r)-3',4,9,10'-tetrahydroxy-3-{[(2r,4s,5r,6r)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-7-methoxy-5,8,9'-trioxo-3',4'-dihydro-3h-spiro[naphtho[2,3-b]furan-2,2'-pyrano[3,2-g]isochromene]-7'-carboxylate)