NP-MRD: Showing NP-Card for Sorazolon A2 (NP0015196)

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Record Information

Version

2.0

Created at

2021-01-06 00:19:41 UTC

Updated at

2021-07-15 17:19:18 UTC

NP-MRD ID

NP0015196

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Sorazolon A2

Provided By

NPAtlas

Description

Sorazolon A2 is found in Sorangium and Sorangium cellulosum. Based on a literature review very few articles have been published on (1R,1'R,2S,2'S,4R,4'R)-1,1',2,2'-tetrahydroxy-1,1',2,2'-tetramethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H,9H,9'H-[4,4'-bicarbazole]-3,3'-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117173D          

 64 69  0  0  0  0            999 V2000
    2.2991   -3.5471    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -2.4555    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.8849   -1.8533    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.5759    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.3463    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6844   -0.0516    1.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8373    1.3533    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.1253    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.7246    2.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0455    1.7981    3.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306242117173D          

 64 69  0  0  0  0            999 V2000
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   -2.9552    0.2022    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.0291   -0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.4581   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -0.8188   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.3056   -3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6009    0.2876   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.2457   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.4234   -0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    1.3707   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.2926   -2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.1575   -3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0730   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    2.1548   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    1.2767   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.3867    0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6108   -1.9213    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.0245    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -3.1371    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4730   -4.2548    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.4482   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.2223    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.6663    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.7459    3.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.2179    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.4059    4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.4708    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    2.3507    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.6830    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.5822    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -1.0855    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.2418   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.7136   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.5784   -4.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.8193   -4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.2083   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.2481   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    2.3551   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.8757   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.7521   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.1182   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.5062    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.1281    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.6386   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.3210    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  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
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 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
  6 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  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 34  2  1  0  0  0  0
 24  7  1  0  0  0  0
 33 25  1  0  0  0  0
 24 16  2  0  0  0  0
 33 28  1  0  0  0  0
 23 18  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  3 40  1  0  0  0  0
  6 41  1  1  0  0  0
  7 42  1  1  0  0  0
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 15 50  1  0  0  0  0
 17 51  1  0  0  0  0
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 35 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015196

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C2=C(C3=C([H])C([H])=C([H])C([H])=C3N2[H])[C@]([H])(C(=O)[C@]1(O[H])C([H])([H])[H])[C@]1([H])C2=C(N([H])C3=C([H])C([H])=C([H])C([H])=C23)[C@](O[H])(C([H])([H])[H])[C@](O[H])(C1=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H28N2O6/c1-25(33)21-17(13-9-5-7-11-15(13)29-21)19(23(31)27(25,3)35)20-18-14-10-6-8-12-16(14)30-22(18)26(2,34)28(4,36)24(20)32/h5-12,19-20,29-30,33-36H,1-4H3/t19-,20-,25+,26+,27+,28+/m0/s1

> <INCHI_KEY>
KVFWPTXUTJYGRZ-UNTAGRLTSA-N

> <FORMULA>
C28H28N2O6

> <MOLECULAR_WEIGHT>
488.54

> <EXACT_MASS>
488.19473663

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
51.11104513847344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,1'R,2S,2'S,4R,4'R)-1,1',2,2'-tetrahydroxy-1,1',2,2'-tetramethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H,9H,9'H-[4,4'-bicarbazole]-3,3'-dione

> <ALOGPS_LOGP>
2.32

> <JCHEM_LOGP>
2.1097611240000007

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.964712524854072

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.716352188454616

> <JCHEM_PKA_STRONGEST_BASIC>
-3.787479698550972

> <JCHEM_POLAR_SURFACE_AREA>
146.64

> <JCHEM_REFRACTIVITY>
132.53840000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,1'R,2S,2'S,4R,4'R)-1,1',2,2'-tetrahydroxy-1,1',2,2'-tetramethyl-4H,4'H,9H,9'H-[4,4'-bicarbazole]-3,3'-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 69  0  0  0  0  0  0  0  0999 V2000
    2.2991   -3.5471    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -2.4555    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.6844   -0.0516    1.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8373    1.3533    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.1253    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0455    1.7981    3.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    3.0294    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.7326    1.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5806    1.3993    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7682    0.0291   -0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.4581   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -0.8188   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.3056   -3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.4386   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.0879   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.6025   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.1901   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.2876   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.2457   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.4234   -0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1724    2.2926   -2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.1575   -3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0730   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    2.1548   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    1.2767   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.3867    0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6108   -1.9213    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.0245    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -3.1371    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -4.0910    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -4.2548    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.4482   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.2223    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.6663    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8309    2.4059    4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.4708    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    2.3507    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.6830    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.5822    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -1.0855    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.2418   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.7136   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.5784   -4.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.8193   -4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.2083   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.2481   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    2.3551   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.8757   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.7521   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.1182   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.5062    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.1281    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.6386   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.3210    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
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 13 14  1  0
 13 15  1  1
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 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 34 36  1  1
 34  2  1  0
 24  7  1  0
 33 25  1  0
 24 16  2  0
 33 28  1  0
 23 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  1
  7 42  1  1
 11 43  1  0
 11 44  1  0
 11 45  1  0
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 27 56  1  0
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 31 59  1  0
 32 60  1  0
 35 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  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       2.299  -3.547   1.667  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.222  -2.455   0.620  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.497  -3.080  -0.614  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.885  -1.853   0.660  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.083  -2.576   0.515  0.00  0.00           O+0
HETATM    6  C   UNK     0       0.710  -0.346   0.880  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.684  -0.052   1.015  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.837   1.353   1.583  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.103   2.125   1.612  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.170   1.725   2.092  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.046   1.798   3.622  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.497   3.029   1.689  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.223   0.733   1.692  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.581   1.399   1.701  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.261  -0.269   2.654  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.955   0.202   0.315  0.00  0.00           C+0
HETATM   17  N   UNK     0      -3.768   0.029  -0.726  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.072  -0.458  -1.761  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.380  -0.819  -3.061  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.462  -1.306  -3.964  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.156  -1.439  -3.539  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.820  -1.088  -2.251  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.743  -0.603  -1.354  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.654  -0.190  -0.046  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.601   0.288  -0.061  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.905  -0.246  -0.065  0.00  0.00           C+0
HETATM   27  N   UNK     0       3.610   0.423  -0.971  0.00  0.00           N+0
HETATM   28  C   UNK     0       2.890   1.371  -1.587  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.172   2.293  -2.585  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.193   3.158  -3.041  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.945   3.073  -2.478  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.682   2.155  -1.491  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.633   1.277  -1.010  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.253  -1.387   0.835  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.611  -1.921   0.422  0.00  0.00           C+0
HETATM   36  O   UNK     0       3.320  -1.024   2.168  0.00  0.00           O+0
HETATM   37  H   UNK     0       2.081  -3.137   2.685  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.243  -4.091   1.620  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.473  -4.255   1.449  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.356  -2.448  -1.339  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.203  -0.222   1.901  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.118  -0.666   1.880  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.023   0.746   3.965  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.042   2.218   3.863  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.831   2.406   4.070  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.773   3.471   1.204  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.606   2.351   1.168  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.345   0.683   1.314  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.840   1.582   2.762  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.650  -1.085   2.237  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.797   0.242  -0.734  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.399  -0.714  -3.389  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.756  -1.578  -4.986  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.431  -1.819  -4.241  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.201  -1.208  -1.975  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.631   0.248  -1.201  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.153   2.355  -3.023  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.417   3.876  -3.819  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.185   3.752  -2.840  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.295   2.118  -1.089  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.997  -2.506   1.283  0.00  0.00           H+0
HETATM   62  H   UNK     0       5.343  -1.128   0.220  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.480  -2.639  -0.414  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.004  -0.321   2.294  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3    4   34                                             
CONECT    3    2   40                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   25   41                                             
CONECT    7    6    8   24   42                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   13                                             
CONECT   11   10   43   44   45                                             
CONECT   12   10   46                                                       
CONECT   13   10   14   15   16                                             
CONECT   14   13   47   48   49                                             
CONECT   15   13   50                                                       
CONECT   16   13   17   24                                                  
CONECT   17   16   18   51                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   52                                                  
CONECT   20   19   21   53                                                  
CONECT   21   20   22   54                                                  
CONECT   22   21   23   55                                                  
CONECT   23   22   24   18                                                  
CONECT   24   23    7   16                                                  
CONECT   25    6   26   33                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   56                                                  
CONECT   28   27   29   33                                                  
CONECT   29   28   30   57                                                  
CONECT   30   29   31   58                                                  
CONECT   31   30   32   59                                                  
CONECT   32   31   33   60                                                  
CONECT   33   32   25   28                                                  
CONECT   34   26   35   36    2                                             
CONECT   35   34   61   62   63                                             
CONECT   36   34   64                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    3                                                            
CONECT   41    6                                                            
CONECT   42    7                                                            
CONECT   43   11                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   14                                                            
CONECT   48   14                                                            
CONECT   49   14                                                            
CONECT   50   15                                                            
CONECT   51   17                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   21                                                            
CONECT   55   22                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   35                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  138    0
END

RDKit          3D

64 69  0  0  0  0  0  0  0  0999 V2000
    2.2991   -3.5471    1.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221   -2.4555    0.6199 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4969   -3.0804   -0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8849   -1.8533    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.5759    0.5146 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.3463    0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6844   -0.0516    1.0153 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8373    1.3533    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026    2.1253    1.6119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695    1.7246    2.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0455    1.7981    3.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    3.0294    1.6889 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.7326    1.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5806    1.3993    1.7007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -0.2687    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9552    0.2022    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682    0.0291   -0.7260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -0.4581   -1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -0.8188   -3.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4624   -1.3056   -3.9644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1561   -1.4386   -3.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.0879   -2.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -0.6025   -1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541   -0.1901   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6009    0.2876   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049   -0.2457   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6103    0.4234   -0.9712 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    1.3707   -1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.2926   -2.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1931    3.1575   -3.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    3.0730   -2.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816    2.1548   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6326    1.2767   -1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534   -1.3867    0.8345 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6108   -1.9213    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3202   -1.0245    2.1682 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808   -3.1371    2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433   -4.0910    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -4.2548    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564   -2.4482   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -0.2223    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -0.6663    1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    0.7459    3.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    2.2179    3.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309    2.4059    4.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    3.4708    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6062    2.3507    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3450    0.6830    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8405    1.5822    2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497   -1.0855    2.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7966    0.2418   -0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3994   -0.7136   -3.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7562   -1.5784   -4.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -1.8193   -4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -1.2083   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    0.2481   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529    2.3551   -3.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    3.8757   -3.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846    3.7521   -2.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950    2.1182   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.5062    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429   -1.1281    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -2.6386   -0.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0042   -0.3210    2.2936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  6
 10 13  1  0
 13 14  1  0
 13 15  1  1
 13 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  6 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 26 34  1  0
 34 35  1  0
 34 36  1  1
 34  2  1  0
 24  7  1  0
 33 25  1  0
 24 16  2  0
 33 28  1  0
 23 18  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  3 40  1  0
  6 41  1  1
  7 42  1  1
 11 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 17 51  1  0
 19 52  1  0
 20 53  1  0
 21 54  1  0
 22 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
 31 59  1  0
 32 60  1  0
 35 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₈H₂₈N₂O₆

Average Mass

488.5400 Da

Monoisotopic Mass

488.19474 Da

IUPAC Name

(1R,1'R,2S,2'S,4R,4'R)-1,1',2,2'-tetrahydroxy-1,1',2,2'-tetramethyl-1H,1'H,2H,2'H,3H,3'H,4H,4'H,9H,9'H-[4,4'-bicarbazole]-3,3'-dione

Traditional Name

(1R,1'R,2S,2'S,4R,4'R)-1,1',2,2'-tetrahydroxy-1,1',2,2'-tetramethyl-4H,4'H,9H,9'H-[4,4'-bicarbazole]-3,3'-dione

CAS Registry Number

Not Available

SMILES

C[C@@]1(O)C2=C([C@@H]([C@@H]3C4=C(NC5=CC=CC=C45)[C@@](C)(O)[C@](C)(O)C3=O)C(=O)[C@@]1(C)O)C1=CC=CC=C1N2

InChI Identifier

InChI=1S/C28H28N2O6/c1-25(33)21-17(13-9-5-7-11-15(13)29-21)19(23(31)27(25,3)35)20-18-14-10-6-8-12-16(14)30-22(18)26(2,34)28(4,36)24(20)32/h5-12,19-20,29-30,33-36H,1-4H3/t19-,20-,25+,26+,27+,28+/m0/s1

InChI Key

KVFWPTXUTJYGRZ-UNTAGRLTSA-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
Sorangium	NPAtlas	26866461
Sorangium cellulosum	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	2.32	ALOGPS
logP	2.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	146.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	132.54 m³·mol⁻¹	ChemAxon
Polarizability	51.11 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA021854

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825854

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127047664

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Sorazolon A2 (NP0015196)

MOL for NP0015196 (Sorazolon A2)

3D MOL for NP0015196 (Sorazolon A2)

3D SDF for NP0015196 (Sorazolon A2)

3D-SDF for NP0015196 (Sorazolon A2)

PDB for NP0015196 (Sorazolon A2)

3D PDB for NP0015196 (Sorazolon A2)

SMILES for NP0015196 (Sorazolon A2)

INCHI for NP0015196 (Sorazolon A2)

Structure for NP0015196 (Sorazolon A2)

3D Structure for NP0015196 (Sorazolon A2)