NP-MRD: Showing NP-Card for Chlorocyclinone B (NP0007428)

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Record Information

Version

2.0

Created at

2020-12-09 04:18:57 UTC

Updated at

2021-07-15 16:57:33 UTC

NP-MRD ID

NP0007428

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorocyclinone B

Provided By

NPAtlas

Description

Chlorocyclinone B is found in Streptomyces. Based on a literature review very few articles have been published on CHLOROCYCLINONE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118403D          

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    1.4952   -0.5695   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.9231   -4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.6141   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -2.0610   -3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.9848   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    0.1904    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.3972    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.0621    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -1.5947    2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.4151    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    2.6339   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    2.9268    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298    2.2748   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.1046    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    0.8793    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    0.6329    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    1.1928   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -0.4569   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -0.1438    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    1.0144   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.5942   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    0.5245   -3.7103 H   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  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 11  5  1  0  0  0  0
 34 20  1  0  0  0  0
 35  7  1  0  0  0  0
 33 24  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
  6 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 42  1  6  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007428

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C([H])=C(C(=O)OC([H])([H])[H])C(=C3O[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])[H])C(=O)C2=C2C(=C1[H])C([H])=C(C(Cl)=C2OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3/t10-/m1/s1

> <INCHI_KEY>
MFLXCCWOEBQIHW-UHFFFAOYSA-N

> <FORMULA>
C26H21ClO9

> <MOLECULAR_WEIGHT>
512.9

> <EXACT_MASS>
512.08741

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
52.08670674359337

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 9-[(1R)-1-(acetyloxy)ethyl]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

> <ALOGPS_LOGP>
4.12

> <JCHEM_LOGP>
5.654674619666667

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.105159505485613

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.323973604186085

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8992528082918865

> <JCHEM_POLAR_SURFACE_AREA>
136.43

> <JCHEM_REFRACTIVITY>
130.28369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 9-[(1R)-1-(acetyloxy)ethyl]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxotetraphene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 57 60  0  0  0  0  0  0  0  0999 V2000
   -3.6203   -1.7823   -4.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.3700   -3.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.3220   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.6640   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.8955   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.7717   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.4025   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.1405    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.2458    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.0289    2.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.6308    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -0.6626    0.8232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6108   -0.8861    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.6683    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9814    0.8613   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4380    2.2850   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7031   -0.0498   -0.5797 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2470    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.4896    3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3606    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.6416    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    0.8903    4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.6629    2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    0.4221    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.1646    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    0.1562   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -0.0987   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -0.4476   -2.5662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.1133   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3604   -1.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.7541   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    0.1270    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    0.0939    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.2925   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.5695   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.9231   -4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.6141   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -2.0610   -3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.9848   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    0.1904    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.3972    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.0621    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -1.5947    2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.4151    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    2.6339   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    2.9268    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298    2.2748   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.1046    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    0.8793    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    0.6329    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    1.1928   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -0.4569   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -0.1438    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    1.0144   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.5942   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    0.5245   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  5  1  0
 34 20  1  0
 35  7  1  0
 33 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  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      -3.620  -1.782  -4.257  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.811  -1.370  -3.171  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.334  -1.322  -1.847  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.513  -1.664  -1.763  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.483  -0.896  -0.759  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.097  -0.772  -1.013  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.211  -0.403  -0.033  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.642  -0.141   1.224  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.007  -0.246   1.539  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.340   0.029   2.773  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.912  -0.631   0.512  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.339  -0.663   0.823  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.611  -0.886   2.335  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.831   0.668   0.542  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.981   0.861  -0.145  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.438   2.285  -0.412  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.703  -0.050  -0.580  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.288   0.247   2.276  0.00  0.00           C+0
HETATM   19  O   UNK     0      -0.114   0.490   3.448  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.718   0.361   1.978  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.593   0.642   3.006  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.060   0.890   4.257  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.928   0.663   2.756  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.397   0.413   1.488  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.758   0.422   1.296  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.271   0.165   0.066  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.738   0.156  -0.169  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.438  -0.099  -0.986  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       6.060  -0.448  -2.566  0.00  0.00          Cl+0
HETATM   30  C   UNK     0       4.033  -0.113  -0.823  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.329  -0.360  -1.976  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.221   0.754  -2.940  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.535   0.127   0.406  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.160   0.094   0.675  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.236  -0.293  -0.348  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.495  -0.570  -1.490  0.00  0.00           O+0
HETATM   37  H   UNK     0      -3.750  -0.923  -4.974  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.195  -2.614  -4.823  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.651  -2.061  -3.910  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.773  -0.985  -2.020  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.670   0.190   3.598  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.951  -1.397   0.322  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.791   0.062   2.854  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.905  -1.595   2.759  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.632  -1.415   2.396  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.910   2.634  -1.328  0.00  0.00           H+0
HETATM   47  H   UNK     0      -6.114   2.927   0.415  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.530   2.275  -0.581  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.618   1.105   5.071  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.658   0.879   3.555  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.451   0.633   2.111  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.043   1.193  -0.422  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.004  -0.457  -1.065  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.303  -0.144   0.725  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.202   1.014  -3.339  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.853   1.594  -2.334  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.470   0.525  -3.710  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7   40                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   41                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14   42                                             
CONECT   13   12   43   44   45                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15   46   47   48                                             
CONECT   17   15                                                            
CONECT   18    8   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   34                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   49                                                       
CONECT   23   21   24   50                                                  
CONECT   24   23   25   33                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   52   53   54                                             
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31   55   56   57                                             
CONECT   33   30   34   24                                                  
CONECT   34   33   35   20                                                  
CONECT   35   34   36    7                                                  
CONECT   36   35                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    6                                                            
CONECT   41   10                                                            
CONECT   42   12                                                            
CONECT   43   13                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   16                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   22                                                            
CONECT   50   23                                                            
CONECT   51   25                                                            
CONECT   52   27                                                            
CONECT   53   27                                                            
CONECT   54   27                                                            
CONECT   55   32                                                            
CONECT   56   32                                                            
CONECT   57   32                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  120    0
END

RDKit          3D

57 60  0  0  0  0  0  0  0  0999 V2000
   -3.6203   -1.7823   -4.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8113   -1.3700   -3.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -1.3220   -1.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.6640   -1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4831   -0.8955   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0975   -0.7717   -1.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.4025   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6422   -0.1405    1.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0067   -0.2458    1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3398    0.0289    2.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9120   -0.6308    0.5116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3393   -0.6626    0.8232 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6108   -0.8861    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8307    0.6683    0.5418 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4380    2.2850   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2875    0.2470    2.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1140    0.4896    3.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7181    0.3606    1.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.6416    3.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0600    0.8903    4.2567 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    0.6629    2.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    1.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7585    0.4221    1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.1646    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7378    0.1562   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -0.0987   -0.9864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -0.4476   -2.5662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0328   -0.1133   -0.8234 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292   -0.3604   -1.9763 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    0.7541   -2.9404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    0.1270    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    0.0939    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -0.2925   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.5695   -1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498   -0.9231   -4.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1945   -2.6141   -4.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6513   -2.0610   -3.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -0.9848   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    0.1904    3.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506   -1.3972    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    0.0621    2.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -1.5947    2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6318   -1.4151    2.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9104    2.6339   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1141    2.9268    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5298    2.2748   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.1046    5.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584    0.8793    3.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4512    0.6329    2.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0425    1.1928   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0036   -0.4569   -1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -0.1438    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    1.0144   -3.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8533    1.5942   -2.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4695    0.5245   -3.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  2  0
  8 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 11  5  1  0
 34 20  1  0
 35  7  1  0
 33 24  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  6 40  1  0
 10 41  1  0
 12 42  1  6
 13 43  1  0
 13 44  1  0
 13 45  1  0
 16 46  1  0
 16 47  1  0
 16 48  1  0
 22 49  1  0
 23 50  1  0
 25 51  1  0
 27 52  1  0
 27 53  1  0
 27 54  1  0
 32 55  1  0
 32 56  1  0
 32 57  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 9-[1-(acetyloxy)ethyl]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylic acid	Generator

Chemical Formula

C₂₆H₂₁ClO₉

Average Mass

512.9000 Da

Monoisotopic Mass

512.08741 Da

IUPAC Name

methyl 9-[(1R)-1-(acetyloxy)ethyl]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate

Traditional Name

methyl 9-[(1R)-1-(acetyloxy)ethyl]-2-chloro-6,8-dihydroxy-1-methoxy-3-methyl-7,12-dioxotetraphene-10-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(C(C)OC(C)=O)C(O)=C2C(=O)C3=C(C(=O)C2=C1)C1=C(OC)C(Cl)=C(C)C=C1C=C3O

InChI Identifier

InChI=1S/C26H21ClO9/c1-9-6-12-7-15(29)19-20(17(12)25(34-4)21(9)27)22(30)13-8-14(26(33)35-5)16(10(2)36-11(3)28)23(31)18(13)24(19)32/h6-8,10,29,31H,1-5H3

InChI Key

MFLXCCWOEBQIHW-UHFFFAOYSA-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
Streptomyces	NPAtlas	18044841

Species Where Detected

Species Name	Source	Reference
Streptomyces sp.DSM17045	KNApSAcK Database	22123792

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	4.12	ALOGPS
logP	5.65	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	136.43 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	130.28 m³·mol⁻¹	ChemAxon
Polarizability	52.09 Å³	ChemAxon
Number of Rings	4	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

NPAtlas ID

NPA011649

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038753

Chemspider ID

23311525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24762580

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Chlorocyclinone B (NP0007428)

MOL for NP0007428 (Chlorocyclinone B)

3D MOL for NP0007428 (Chlorocyclinone B)

3D SDF for NP0007428 (Chlorocyclinone B)

3D-SDF for NP0007428 (Chlorocyclinone B)

PDB for NP0007428 (Chlorocyclinone B)

3D PDB for NP0007428 (Chlorocyclinone B)

SMILES for NP0007428 (Chlorocyclinone B)

INCHI for NP0007428 (Chlorocyclinone B)

Structure for NP0007428 (Chlorocyclinone B)

3D Structure for NP0007428 (Chlorocyclinone B)