NP-MRD: Showing NP-Card for Formicamycin H (NP0016596)

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Record Information

Version

2.0

Created at

2021-01-06 01:32:03 UTC

Updated at

2026-01-23 01:00:52 UTC

NP-MRD ID

NP0016596

Natural Product DOI

https://doi.org/10.57994/5239

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Formicamycin H

Provided By

NPAtlas

Description

Formicamycin H is found in Streptomyces formicae. Based on a literature review very few articles have been published on Formicamycin H.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104153D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242104153D          

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M  END
> <DATABASE_ID>
NP0016596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(Cl)C(O[H])=C2C(=O)[C@]3(O[H])C(=O)C4=C(C([H])=C(OC([H])([H])[H])C([H])=C4C4=C(OC([H])([H])[H])C([H])=C(OC([H])([H])[H])C(Cl)=C4C([H])([H])[H])C([H])([H])[C@]3([H])C(C2=C1Cl)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H27Cl3O8/c1-11-18(15(40-5)10-16(41-6)22(11)31)14-9-13(39-4)7-12-8-17-29(2,3)21-20(25(34)24(33)26(35)23(21)32)28(37)30(17,38)27(36)19(12)14/h7,9-10,17,34-35,38H,8H2,1-6H3/t17-,30-/m1/s1

> <INCHI_KEY>
WITUCWDZFNOOOS-BJLXPSRBSA-N

> <FORMULA>
C30H27Cl3O8

> <MOLECULAR_WEIGHT>
621.89

> <EXACT_MASS>
620.0771509

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
61.57658710010109

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aR,11aR)-1,3-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-5,5a,6,11,11a,12-hexahydrotetracene-5,6-dione

> <ALOGPS_LOGP>
5.74

> <JCHEM_LOGP>
7.122419676

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.2534131175697825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8488908670176025

> <JCHEM_PKA_STRONGEST_BASIC>
-4.387577121115191

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
155.91199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,11aR)-1,3-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
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 40 23  1  0
 41  5  1  0
 18  8  1  0
 36 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 24 57  1  0
 29 58  1  0
 33 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
 40 66  1  6
 41 67  1  0
 41 68  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      -0.977  -5.690   1.367  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.925  -4.693   1.046  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.501  -3.414   0.709  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.158  -3.133   0.693  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.243  -1.842   0.352  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.666  -0.869   0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.016  -1.172   0.061  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.937  -0.084  -0.279  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.418   0.740   0.722  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.067   0.584   2.038  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.584   1.451   3.026  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.279   1.749   0.365  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.659   1.943  -0.944  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.528   2.967  -1.280  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.030   3.819  -0.274  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.162   1.102  -1.931  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -4.622   1.319  -3.600  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -3.300   0.087  -1.593  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.763  -0.817  -2.633  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.441  -2.438   0.394  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.173   0.447  -0.315  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.865   1.442  -0.060  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.148   0.589  -0.977  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.880   0.925  -2.305  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.841   1.716  -0.291  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.325   2.845  -0.338  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.095   1.513   0.422  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.429   2.377   1.457  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.567   3.411   1.796  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.615   2.187   2.126  0.00  0.00           C+0
HETATM   31 Cl   UNK     0       5.110   3.237   3.447  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       5.456   1.151   1.772  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.658   0.922   2.416  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.086   0.325   0.747  0.00  0.00           C+0
HETATM   35 Cl   UNK     0       6.143  -0.972   0.295  0.00  0.00          Cl+0
HETATM   36  C   UNK     0       3.914   0.457   0.032  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.457  -0.377  -1.059  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.567   0.456  -2.345  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.195  -1.633  -1.360  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.955  -0.677  -0.915  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.686  -1.473   0.333  0.00  0.00           C+0
HETATM   42  H   UNK     0      -1.433  -6.637   1.646  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.348  -5.845   0.447  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.290  -5.272   2.126  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.612  -3.849   0.928  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.699   1.443   2.930  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.278   1.167   4.039  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.233   2.479   2.772  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.670   2.405   1.110  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.813   4.476  -0.750  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.200   4.448   0.072  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.446   3.257   0.567  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.128  -0.207  -3.300  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.599  -1.249  -3.223  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.189  -1.641  -2.203  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.512  -2.644   0.403  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.202   1.619  -2.395  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.844   4.019   2.554  0.00  0.00           H+0
HETATM   59  H   UNK     0       7.248   0.158   2.133  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.598   0.290  -2.775  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.350   1.510  -2.204  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.885   0.073  -3.132  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.098  -1.401  -1.937  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.538  -2.150  -2.142  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.269  -2.375  -0.575  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.712  -1.327  -1.774  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.250  -2.413   0.335  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.934  -0.813   1.190  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5   45                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10   46   47   48                                             
CONECT   12    9   13   49                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   50   51   52                                             
CONECT   16   13   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    8                                                  
CONECT   19   18   53   54   55                                             
CONECT   20    7    3   56                                                  
CONECT   21    6   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   40                                             
CONECT   24   23   57                                                       
CONECT   25   23   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   36                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   58                                                       
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   59                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   27                                                  
CONECT   37   36   38   39   40                                             
CONECT   38   37   60   61   62                                             
CONECT   39   37   63   64   65                                             
CONECT   40   37   41   23   66                                             
CONECT   41   40    5   67   68                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    4                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   11                                                            
CONECT   49   12                                                            
CONECT   50   15                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   19                                                            
CONECT   56   20                                                            
CONECT   57   24                                                            
CONECT   58   29                                                            
CONECT   59   33                                                            
CONECT   60   38                                                            
CONECT   61   38                                                            
CONECT   62   38                                                            
CONECT   63   39                                                            
CONECT   64   39                                                            
CONECT   65   39                                                            
CONECT   66   40                                                            
CONECT   67   41                                                            
CONECT   68   41                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
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   -3.0668    0.5835    2.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837    1.4510    3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2791    1.7490    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5284    2.9671   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5665    0.4558   -2.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9550   -0.6766   -0.9148 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -3.5992   -1.2487   -3.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7125   -1.3274   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2502   -2.4131    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.8130    1.1905 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
  4  5  1  0
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  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 13 14  1  0
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 16 17  1  0
 16 18  2  0
 18 19  1  0
  7 20  2  0
  6 21  1  0
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 27 28  2  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 32 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  6
 37 39  1  0
 37 40  1  0
 40 41  1  0
 20  3  1  0
 40 23  1  0
 41  5  1  0
 18  8  1  0
 36 27  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  4 45  1  0
 11 46  1  0
 11 47  1  0
 11 48  1  0
 12 49  1  0
 15 50  1  0
 15 51  1  0
 15 52  1  0
 19 53  1  0
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 19 55  1  0
 20 56  1  0
 24 57  1  0
 29 58  1  0
 33 59  1  0
 38 60  1  0
 38 61  1  0
 38 62  1  0
 39 63  1  0
 39 64  1  0
 39 65  1  0
 40 66  1  6
 41 67  1  0
 41 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₇Cl₃O₈

Average Mass

621.8900 Da

Monoisotopic Mass

620.07715 Da

IUPAC Name

(5aR,11aR)-1,3-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-5,5a,6,11,11a,12-hexahydrotetracene-5,6-dione

Traditional Name

(5aR,11aR)-1,3-dichloro-7-(3-chloro-4,6-dimethoxy-2-methylphenyl)-2,4,5a-trihydroxy-9-methoxy-12,12-dimethyl-11,11a-dihydrotetracene-5,6-dione

CAS Registry Number

Not Available

SMILES

COC1=CC2=C(C(=O)[C@]3(O)[C@H](C2)C(C)(C)C2=C(C(O)=C(Cl)C(O)=C2Cl)C3=O)C(=C1)C1=C(C)C(Cl)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C30H27Cl3O8/c1-11-18(15(40-5)10-16(41-6)22(11)31)14-9-13(39-4)7-12-8-17-29(2,3)21-20(25(34)24(33)26(35)23(21)32)28(37)30(17,38)27(36)19(12)14/h7,9-10,17,34-35,38H,8H2,1-6H3/t17-,30-/m1/s1

InChI Key

WITUCWDZFNOOOS-BJLXPSRBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

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 formicae	NPAtlas	28507698
Streptomyces formicae KY5		Not Available

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	5.74	ALOGPS
logP	7.12	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	4.85	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	155.91 m³·mol⁻¹	ChemAxon
Polarizability	61.58 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA028448

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825821

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146684588

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Formicamycin H (NP0016596)

MOL for NP0016596 (Formicamycin H)

3D MOL for NP0016596 (Formicamycin H)

3D SDF for NP0016596 (Formicamycin H)

3D-SDF for NP0016596 (Formicamycin H)

PDB for NP0016596 (Formicamycin H)

3D PDB for NP0016596 (Formicamycin H)

SMILES for NP0016596 (Formicamycin H)

INCHI for NP0016596 (Formicamycin H)

Structure for NP0016596 (Formicamycin H)

3D Structure for NP0016596 (Formicamycin H)