NP-MRD: Showing NP-Card for (16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione (NP0295676)

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Record Information

Version

2.0

Created at

2022-09-10 04:48:08 UTC

Updated at

2022-09-10 04:48:08 UTC

NP-MRD ID

NP0295676

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione

Description

Isoquinocycline A belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. (16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione is found in Kitasatospora aureofaciens. (16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione was first documented in 2010 (PMID: 20698487). Based on a literature review very few articles have been published on Isoquinocycline A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206482D          

 45 52  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309102206482D          

 45 52  0  0  1  0            999 V2000
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    5.0684   -0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5095   -1.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0728   -2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2617   -2.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7255   -2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0005   -3.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   -3.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865   -4.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477   -3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1273   -3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4585   -2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -1.5311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5991   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -2.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -2.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5892   -2.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1199   -3.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205   -3.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9786   -4.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139   -4.5864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6831   -3.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8825   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7392   -4.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532   -4.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059   -4.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -3.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922   -2.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -3.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9144   -2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395   -1.8735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0105    0.4989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3937    1.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9526    1.9266    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  1  0  0  0
 15 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 34 40  1  0  0  0  0
 40 41  1  0  0  0  0
 14 41  1  0  0  0  0
 41 42  2  0  0  0  0
  9 43  1  0  0  0  0
 43 44  1  0  0  0  0
  4 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295676

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C1(O)C(O)CC(O[C@@H]2C3=CC4=C(C(O)=C3C3C[C@@]2(C)O[C@@]32NC3=NCCC3=C2)C(=O)C2=CC=CC(O)=C2C4=O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H34N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,13-14,19,21-22,29,36-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t13?,14?,19?,21?,22?,29-,31-,32-,33?/m1/s1

> <INCHI_KEY>
LHDJGLQULHMCSJ-WGNOBJAYSA-N

> <FORMULA>
C33H34N2O10

> <MOLECULAR_WEIGHT>
618.639

> <EXACT_MASS>
618.221345303

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_POLARIZABILITY>
63.95253858998139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(16R,17R,19R)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione

> <JCHEM_LOGP>
3.073529724666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.581324281674064

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.958889988525189

> <JCHEM_PKA_STRONGEST_BASIC>
4.493571268908747

> <JCHEM_POLAR_SURFACE_AREA>
187.36999999999998

> <JCHEM_REFRACTIVITY>
158.6679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(16R,17R,19R)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      14.250   2.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.032   2.942   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.237   4.469   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.607   2.357   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      11.278   3.862   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.430   1.056   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      13.969   1.118   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.715  -0.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.176  -0.370   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       9.461  -1.734   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      10.284  -3.035   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.469  -4.342   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.955  -4.060   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.954  -5.231   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.468  -6.683   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.982  -6.964   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.495  -8.416   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.982  -5.794   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.438  -6.298   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.056  -4.625   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.814  -2.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.318  -1.403   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      12.907  -3.944   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.739  -5.474   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.166  -4.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.157  -6.076   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.652  -6.447   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.760  -7.984   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      15.333  -8.561   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      14.342  -7.382   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      12.847  -7.011   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.467  -7.853   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.980  -9.305   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.953  -7.572   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.952  -8.742   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.438  -8.460   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.925  -7.008   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.925  -5.838   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.412  -4.386   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.439  -6.120   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.440  -4.949   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.927  -3.497   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.353   0.931   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      10.068   2.295   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.245   3.596   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   44                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   43                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   18                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   41                                                  
CONECT   15   14   16   32                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   12   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   11   22   23                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   19   25   31                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   26   31                                                  
CONECT   31   30   24                                                       
CONECT   32   15   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   34   41                                                  
CONECT   41   40   14   42                                                  
CONECT   42   41                                                            
CONECT   43    9   44                                                       
CONECT   44   43    4   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₃₄N₂O₁₀

Average Mass

618.6390 Da

Monoisotopic Mass

618.22135 Da

IUPAC Name

(16R,17R,19R)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'H-18-oxaspiro[pentacyclo[15.2.1.0^{2,15}.0^{4,13}.0^{6,11}]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(O)C1(O)C(O)CC(O[C@@H]2C3=CC4=C(C(O)=C3C3C[C@@]2(C)O[C@@]32NC3=NCCC3=C2)C(=O)C2=CC=CC(O)=C2C4=O)OC1C

InChI Identifier

InChI=1S/C33H34N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,13-14,19,21-22,29,36-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t13?,14?,19?,21?,22?,29-,31-,32-,33?/m1/s1

InChI Key

LHDJGLQULHMCSJ-WGNOBJAYSA-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
Kitasatospora aureofaciens	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
9,10-anthraquinone
1,4-anthraquinone
Anthracene
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Tetralin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Imidolactam
Vinylogous acid
Pyrroline
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Ketone
Propargyl-type 1,3-dipolar organic compound
Amidine
Carboximidamide
Organic 1,3-dipolar compound
Carboxylic acid amidine
Oxacycle
Organoheterocyclic compound
Azacycle
Acetal
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Alcohol
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	3.07	ChemAxon
pKa (Strongest Acidic)	7.96	ChemAxon
pKa (Strongest Basic)	4.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	187.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	158.67 m³·mol⁻¹	ChemAxon
Polarizability	63.95 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

78445757

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584523

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cordes J, Harms K, Koert U: Synthesis of the isoquinocycline-pyrrolopyrrole substructure. Org Lett. 2010 Sep 3;12(17):3808-11. doi: 10.1021/ol101500k. [PubMed:20698487 ]
LOTUS database [Link]

Showing NP-Card for (16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione (NP0295676)

MOL for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D MOL for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D SDF for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D-SDF for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

PDB for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D PDB for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

SMILES for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

INCHI for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

Structure for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)

3D Structure for NP0295676 ((16r,17r,19r)-16-{[4,5-dihydroxy-5-(1-hydroxyethyl)-6-methyloxan-2-yl]oxy}-3,10-dihydroxy-17-methyl-4',5'-dihydro-1'h-18-oxaspiro[pentacyclo[15.2.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹]icosane-19,2'-pyrrolo[2,3-b]pyrrole]-2,4(13),6,8,10,14-hexaene-5,12-dione)