NP-MRD: Showing NP-Card for (1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate (NP0146639)

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Record Information

Version

2.0

Created at

2022-09-02 02:04:31 UTC

Updated at

2022-09-02 02:04:32 UTC

NP-MRD ID

NP0146639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate

Description

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204042D          

 42 47  0  0  1  0            999 V2000
    2.2676   -2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -3.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2639   -3.0407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8298   -3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113   -2.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2314   -3.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6146   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734   -1.6079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -2.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8801   -2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7044   -2.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4969   -3.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6726   -3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4026   -4.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6248   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248   -4.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1748   -4.6942    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0119   -5.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -6.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680   -6.8572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0869   -7.4026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5430   -8.7569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9793   -9.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -7.9293    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7414   -8.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0672   -6.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8066   -5.5247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3076   -3.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649   -3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9601   -2.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
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 17 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
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 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 32 42  1  0  0  0  0
M  END

     RDKit          3D

 68 73  0  0  0  0  0  0  0  0999 V2000
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   -2.1433   -3.0446   -2.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074   -4.1336   -1.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218   -4.1765   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7356    0.1691   -0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    1.5439   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 68  1  0
M  END


  Mrv1652309022204042D          

 42 47  0  0  1  0            999 V2000
    2.2676   -2.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -3.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4113   -2.9459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2875   -2.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601   -2.0466    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4626   -2.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -3.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  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
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  4  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  1  0  0  0
 17 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 33 34  1  0  0  0  0
 33 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
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 36 42  1  0  0  0  0
 32 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@]1(O)C2=NC3=C(O)N=C(O)N=C3NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(O)=NC2=CC(Br)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C25H26BrN5O11/c1-24(41)18-7(5-27-19-11(29-18)20(37)31-23(40)30-19)10(25(24)8-3-2-6(26)4-9(8)28-22(25)39)21(38)42-17-15(35)13(33)12(32)14(34)16(17)36/h2-4,7,10,12-17,32-36,41H,5H2,1H3,(H,28,39)(H3,27,30,31,37,40)/t7-,10+,12-,13-,14-,15+,16-,17-,24+,25+/m0/s1

> <INCHI_KEY>
AFDHDUMCMVFEIH-QMMXIWITSA-N

> <FORMULA>
C25H26BrN5O11

> <MOLECULAR_WEIGHT>
652.411

> <EXACT_MASS>
651.08122

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
57.954104627628894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3R,4'S,6'S,7'R)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
-0.8896599116902326

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.227414233417417

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0577438857848405

> <JCHEM_PKA_STRONGEST_BASIC>
2.1367943535600795

> <JCHEM_POLAR_SURFACE_AREA>
270.9

> <JCHEM_REFRACTIVITY>
147.8801

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3R,4'S,6'S,7'R)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       4.233  -4.818   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.773  -6.287   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.359  -5.676   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.282  -6.591   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.368  -5.499   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       7.899  -5.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.614  -4.303   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.790  -3.001   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0      10.153  -4.240   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.976  -5.541   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.515  -5.479   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      10.261  -6.905   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.722  -6.968   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       8.218  -8.423   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       6.766  -8.936   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.460  -8.121   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.060  -8.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.756 -10.272   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.296 -10.764   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       4.911 -11.290   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.607 -12.800   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.762 -13.818   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       7.222 -13.327   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.458 -15.328   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.614 -16.346   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.999 -15.819   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.695 -17.329   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.843 -14.801   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.384 -15.293   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       3.147 -13.292   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.992 -12.273   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.017  -7.629   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.261  -8.971   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.506 -10.313   0.000  0.00  0.00           O+0
HETATM   35  N   UNK     0       0.752  -8.667   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       0.574  -7.137   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.681  -6.245   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.537  -4.712   0.000  0.00  0.00           C+0
HETATM   39 Br   UNK     0      -1.792  -3.820   0.000  0.00  0.00          Br+0
HETATM   40  C   UNK     0       0.863  -4.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.119  -4.963   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.974  -6.496   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   32                                             
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12    6   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    4   17                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   30                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   21   31                                                  
CONECT   31   30                                                            
CONECT   32   17    2   33   42                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   36   32                                                  
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆BrN₅O₁₁

Average Mass

652.4110 Da

Monoisotopic Mass

651.08122 Da

IUPAC Name

(1S,2R,3S,4S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl (3R,4'S,6'S,7'R)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0^{3,7}]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)C2=NC3=C(O)N=C(O)N=C3NC[C@H]2[C@H](C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O)[C@]11C(O)=NC2=CC(Br)=CC=C12

InChI Identifier

InChI=1S/C25H26BrN5O11/c1-24(41)18-7(5-27-19-11(29-18)20(37)31-23(40)30-19)10(25(24)8-3-2-6(26)4-9(8)28-22(25)39)21(38)42-17-15(35)13(33)12(32)14(34)16(17)36/h2-4,7,10,12-17,32-36,41H,5H2,1H3,(H,28,39)(H3,27,30,31,37,40)/t7-,10+,12-,13-,14-,15+,16-,17-,24+,25+/m0/s1

InChI Key

AFDHDUMCMVFEIH-QMMXIWITSA-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
Babylonia japonica	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	0.91	ALOGPS
logP	-0.89	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.06	ChemAxon
pKa (Strongest Basic)	2.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	270.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.88 m³·mol⁻¹	ChemAxon
Polarizability	57.95 Å³	ChemAxon
Number of Rings	6	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

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate (NP0146639)

MOL for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D MOL for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D SDF for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D-SDF for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

PDB for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D PDB for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

SMILES for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

INCHI for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

Structure for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)

3D Structure for NP0146639 ((1s,2r,3s,4s,5s,6s)-2,3,4,5,6-pentahydroxycyclohexyl (3r,4's,6's,7'r)-6-bromo-2,4',12',14'-tetrahydroxy-4'-methyl-2',9',11',13'-tetraazaspiro[indole-3,5'-tricyclo[8.4.0.0³,⁷]tetradecane]-1'(14'),2',10',12'-tetraene-6'-carboxylate)