NP-MRD: Showing NP-Card for Chlorocyclinone C (NP0007429)

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Record Information

Version

2.0

Created at

2020-12-09 04:19:00 UTC

Updated at

2021-07-15 16:57:34 UTC

NP-MRD ID

NP0007429

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chlorocyclinone C

Provided By

NPAtlas

Description

Methyl 2-chloro-6,8-dihydroxy-9-{1-[(2-hydroxyacetyl)oxy]ethyl}-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Chlorocyclinone C is found in Streptomyces. Chlorocyclinone C was first documented in 2007 (PMID: 18044841). Based on a literature review very few articles have been published on methyl 2-chloro-6,8-dihydroxy-9-{1-[(2-hydroxyacetyl)oxy]ethyl}-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118403D          

 58 61  0  0  0  0            999 V2000
   -3.1747    4.5467   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    3.4965   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    2.5069   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    2.6806   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.4447   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.4501   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.4952    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5151    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.5402    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.5120    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.4432    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.3084    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7051   -0.4206    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.6837   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.4410   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    0.6044   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -1.5089   -2.0908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3356   -2.6343   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.5507    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -2.4948    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.5360    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.4923    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.4841    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.4479    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.4507    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -1.4038    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.4198    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.4406    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.5242   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    1.7724   -1.3361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.5192   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    1.5414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.4123   -2.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.4497    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.4951    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.5377    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.4869   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    5.0695   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    5.2744   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    4.1909   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.2489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.3008    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.2166    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.4963    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.0457    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -0.1675    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.7475   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.1260   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3831    0.6697   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.0171   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.3903   -2.9239 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 11  5  1  0  0  0  0
 35 21  1  0  0  0  0
 36  7  1  0  0  0  0
 34 25  1  0  0  0  0
  1 38  1  0  0  0  0
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  1 40  1  0  0  0  0
  6 41  1  0  0  0  0
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 33 56  1  0  0  0  0
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M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
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   -2.4411    3.4965   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3311    2.6806   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.4447   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.4501   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.4952    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5151    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118403D          

 58 61  0  0  0  0            999 V2000
   -3.1747    4.5467   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    3.4965   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2980   -0.4198    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.4406    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.5242   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    1.7724   -1.3361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.5192   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    1.5414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.4123   -2.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.4497    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.4951    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.5377    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.4869   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    5.0695   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    5.2744   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    4.1909   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.2489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.3008    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.2166    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.4963    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.0457    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -0.1675    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.7475   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.1260   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -2.9441   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -4.2306    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -3.1922    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -2.1971    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -0.1185    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.4903   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.1296   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6697   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.0171   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.3903   -2.9239 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  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 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
 11  5  1  0  0  0  0
 35 21  1  0  0  0  0
 36  7  1  0  0  0  0
 34 25  1  0  0  0  0
  1 38  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  6 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 43  1  6  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007429

> <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])O[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/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3/t10-/m0/s1

> <INCHI_KEY>
LMNHPKWXMIGBEL-UHFFFAOYSA-N

> <FORMULA>
C26H21ClO10

> <MOLECULAR_WEIGHT>
528.89

> <EXACT_MASS>
528.0823246

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
52.80362403514668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.837426573666668

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.105152342630024

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.323961473777504

> <JCHEM_PKA_STRONGEST_BASIC>
-3.618731344572544

> <JCHEM_POLAR_SURFACE_AREA>
156.66

> <JCHEM_REFRACTIVITY>
131.98589999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
   -3.1747    4.5467   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    3.4965   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    2.5069   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    2.6806   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.4447   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.4501   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.4952    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5151    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.5402    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.5120    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.4432    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.3084    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7051   -0.4206    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.6837   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.4410   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    0.6044   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -1.5089   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.6343   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.5507    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -2.4948    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.5360    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.4923    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.4841    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.4479    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.4507    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -1.4038    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.4198    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.4406    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.5242   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    1.7724   -1.3361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.5192   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    1.5414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.4123   -2.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.4497    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.4951    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.5377    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.4869   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    5.0695   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    5.2744   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    4.1909   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.2489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.3008    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.2166    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.4963    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.0457    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -0.1675    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.7475   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.1260   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -2.9441   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -4.2306    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -3.1922    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -2.1971    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -0.1185    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.4903   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.1296   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6697   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.0171   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.3903   -2.9239 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  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 11  5  1  0
 35 21  1  0
 36  7  1  0
 34 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
 10 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  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      -3.175   4.547  -2.084  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.441   3.497  -1.482  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.108   2.507  -0.706  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.331   2.681  -0.634  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.354   1.445  -0.100  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.961   1.450  -0.272  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.134   0.495   0.265  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.678  -0.515   1.004  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.067  -0.540   1.191  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.632  -1.512   1.907  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.918   0.443   0.638  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.389   0.308   0.789  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.705  -0.421   2.112  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.759  -0.684  -0.194  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.767  -0.441  -1.075  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.442   0.604  -1.132  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.132  -1.509  -2.091  0.00  0.00           C+0
HETATM   18  O   UNK     0      -5.336  -2.634  -1.843  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.167  -1.551   1.555  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.298  -2.495   2.245  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.607  -1.536   1.327  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.385  -2.492   1.918  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.772  -3.484   2.658  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.730  -2.448   1.767  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.305  -1.451   1.020  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.678  -1.404   0.898  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.298  -0.420   0.181  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.790  -0.441   0.103  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.541   0.524  -0.424  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       6.354   1.772  -1.336  0.00  0.00          Cl+0
HETATM   31  C   UNK     0       4.128   0.519  -0.331  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.543   1.541  -1.032  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.586   1.412  -2.519  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.542  -0.450   0.390  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.160  -0.495   0.560  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.330   0.538   0.019  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.681   1.487  -0.627  0.00  0.00           O+0
HETATM   38  H   UNK     0      -3.807   5.069  -1.319  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.507   5.274  -2.555  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.890   4.191  -2.865  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.535   2.249  -0.855  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.446  -2.301   2.410  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.944   1.217   0.727  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.809  -1.496   1.995  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.715  -0.046   2.477  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.016  -0.168   2.923  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.202  -1.748  -2.018  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.934  -1.126  -3.120  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.567  -2.944  -0.929  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.269  -4.231   3.125  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.398  -3.192   2.224  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.246  -2.197   1.405  0.00  0.00           H+0
HETATM   53  H   UNK     0       8.230  -0.119   1.066  0.00  0.00           H+0
HETATM   54  H   UNK     0       8.150  -1.490  -0.045  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.175   0.130  -0.772  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.383   0.670  -2.713  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.651   1.017  -2.902  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.899   2.390  -2.924  0.00  0.00           H+0
CONECT    1    2   38   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   11                                                  
CONECT    6    5    7   41                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   42                                                       
CONECT   11    9   12    5                                                  
CONECT   12   11   13   14   43                                             
CONECT   13   12   44   45   46                                             
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   47   48                                             
CONECT   18   17   49                                                       
CONECT   19    8   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   35                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   50                                                       
CONECT   24   22   25   51                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   52                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   53   54   55                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   56   57   58                                             
CONECT   34   31   35   25                                                  
CONECT   35   34   36   21                                                  
CONECT   36   35   37    7                                                  
CONECT   37   36                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    6                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   13                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   26                                                            
CONECT   53   28                                                            
CONECT   54   28                                                            
CONECT   55   28                                                            
CONECT   56   33                                                            
CONECT   57   33                                                            
CONECT   58   33                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
   -3.1747    4.5467   -2.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4411    3.4965   -1.4815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    2.5069   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311    2.6806   -0.6340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.4447   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9608    1.4501   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.4952    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6776   -0.5151    1.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0665   -0.5402    1.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -1.5120    1.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9175    0.4432    0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893    0.3084    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7051   -0.4206    2.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.6837   -0.1941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7670   -0.4410   -1.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4418    0.6044   -1.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1323   -1.5089   -2.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -2.6343   -1.8433 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1670   -1.5507    1.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2983   -2.4948    2.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -1.5360    1.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.4923    1.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7722   -3.4841    2.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7300   -2.4479    1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3050   -1.4507    1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6777   -1.4038    0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2980   -0.4198    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901   -0.4406    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5408    0.5242   -0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    1.7724   -1.3361 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1277    0.5192   -0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429    1.5414   -1.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    1.4123   -2.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.4497    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605   -0.4951    0.5603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.5377    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    1.4869   -0.6268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8069    5.0695   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    5.2744   -2.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903    4.1909   -2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.2489   -0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -2.3008    2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.2166    0.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8085   -1.4963    1.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7150   -0.0457    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163   -0.1675    2.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2019   -1.7475   -2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340   -1.1260   -3.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5673   -2.9441   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2692   -4.2306    3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -3.1922    2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -2.1971    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2300   -0.1185    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1501   -1.4903   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.1296   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3831    0.6697   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6505    1.0171   -2.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    2.3903   -2.9239 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  2  0
 15 17  1  0
 17 18  1  0
  8 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 11  5  1  0
 35 21  1  0
 36  7  1  0
 34 25  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  6 41  1  0
 10 42  1  0
 12 43  1  6
 13 44  1  0
 13 45  1  0
 13 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 23 50  1  0
 24 51  1  0
 26 52  1  0
 28 53  1  0
 28 54  1  0
 28 55  1  0
 33 56  1  0
 33 57  1  0
 33 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-chloro-6,8-dihydroxy-9-{1-[(2-hydroxyacetyl)oxy]ethyl}-1-methoxy-3-methyl-7,12-dioxo-7,12-dihydrotetraphene-10-carboxylic acid	Generator
Chlorocyclinone C	MeSH

Chemical Formula

C₂₆H₂₁ClO₁₀

Average Mass

528.8900 Da

Monoisotopic Mass

528.08232 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C26H21ClO10/c1-9-5-11-6-14(29)19-20(17(11)25(35-3)21(9)27)22(31)12-7-13(26(34)36-4)16(10(2)37-15(30)8-28)23(32)18(12)24(19)33/h5-7,10,28-29,32H,8H2,1-4H3

InChI Key

LMNHPKWXMIGBEL-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

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
Anthracene carboxylic acid
Anthracene carboxylic acid or derivatives
9,10-anthraquinone
Anthraquinone
Phenanthrol
Anthracene
Phenanthrene
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Chloronaphthalene
2-naphthol
Phenol ether
Aryl ketone
Anisole
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Aryl chloride
Aryl halide
Methyl ester
Vinylogous acid
Ketone
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Ether
Carbonyl group
Organooxygen compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Organohalogen compound
Alcohol
Organochloride
Primary alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.47	ALOGPS
logP	4.84	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.32	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.66 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	131.99 m³·mol⁻¹	ChemAxon
Polarizability	52.8 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA015133

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

22199626

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24180661

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Potterat O, Puder C, Wagner K, Bolek W, Vettermann R, Kauschke SG: Chlorocyclinones A-D, chlorinated angucyclinones from Streptomyces sp. strongly antagonizing rosiglitazone-induced PPAR-gamma activation. J Nat Prod. 2007 Dec;70(12):1934-8. doi: 10.1021/np070498j. Epub 2007 Nov 29. [PubMed:18044841 ]

Showing NP-Card for Chlorocyclinone C (NP0007429)

MOL for NP0007429 (Chlorocyclinone C)

3D MOL for NP0007429 (Chlorocyclinone C)

3D SDF for NP0007429 (Chlorocyclinone C)

3D-SDF for NP0007429 (Chlorocyclinone C)

PDB for NP0007429 (Chlorocyclinone C)

3D PDB for NP0007429 (Chlorocyclinone C)

SMILES for NP0007429 (Chlorocyclinone C)

INCHI for NP0007429 (Chlorocyclinone C)

Structure for NP0007429 (Chlorocyclinone C)

3D Structure for NP0007429 (Chlorocyclinone C)