NP-MRD: Showing NP-Card for Citreamicin θ B (NP0011304)

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Record Information

Version

2.0

Created at

2021-01-05 21:02:35 UTC

Updated at

2021-07-15 17:08:32 UTC

NP-MRD ID

NP0011304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citreamicin θ B

Provided By

NPAtlas

Description

Citreamicin theta; B belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Citreamicin θ B is found in Streptomyces caelestis. Based on a literature review very few articles have been published on Citreamicin theta; B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116553D          

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M  END


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M  END
> <DATABASE_ID>
NP0011304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C(O[H])=C4C(=C3OC2=C([H])C([H])=C1OC([H])([H])[H])C1=C(O[H])C2=C(C([H])=C1C([H])([H])C4([H])[H])C([H])([H])[C@@]1(OC(=O)[C@](N1C2=O)(C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H25NO11/c1-29(10-32)28(39)42-30(2)9-12-8-11-4-5-13-18(16(11)23(35)17(12)27(38)31(29)30)26-20(25(37)21(13)33)24(36)19-14(41-26)6-7-15(40-3)22(19)34/h6-8,32-35,37H,4-5,9-10H2,1-3H3/t29-,30-/m0/s1

> <INCHI_KEY>
CELAFVAJJRUNHZ-KYJUHHDHSA-N

> <FORMULA>
C30H25NO11

> <MOLECULAR_WEIGHT>
575.526

> <EXACT_MASS>
575.142760629

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
58.40736099192404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,10S)-3,18,19,23-tetrahydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,28-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{20,29}.0^{22,27}]nonacosa-1(29),2,4(12),13,17,19,22,24,26-nonaene-5,8,21-trione

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
4.838142750666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.47236210104624

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.580608603114547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5414184343776562

> <JCHEM_POLAR_SURFACE_AREA>
183.29

> <JCHEM_REFRACTIVITY>
146.3063

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,10S)-3,18,19,23-tetrahydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,28-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{20,29}.0^{22,27}]nonacosa-1(29),2,4(12),13,17,19,22,24,26-nonaene-5,8,21-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 41 42  1  0
 19  3  1  0
 29 23  1  0
 39 32  1  0
 18  6  1  0
 35 25  1  0
 15  8  1  0
 29  9  1  0
  1 43  1  0
  1 44  1  0
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 35 61  1  0
 40 62  1  0
 40 63  1  0
 40 64  1  0
 41 65  1  0
 41 66  1  0
 42 67  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      -5.458   5.335  -1.346  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.774   4.024  -0.982  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.837   3.045  -0.713  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.505   3.313  -0.791  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.587   2.298  -0.512  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.010   1.031  -0.159  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.120   0.069   0.103  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.421  -1.125   0.428  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.536  -2.147   0.685  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.987  -3.439   1.011  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.304  -3.728   1.085  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.756  -4.996   1.401  0.00  0.00           O+0
HETATM   13  C   UNK     0      -4.212  -2.716   0.837  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.550  -2.986   0.911  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.781  -1.457   0.521  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.734  -0.483   0.258  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.939  -0.821   0.354  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.346   0.775  -0.085  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.277   1.749  -0.353  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.617   1.535  -0.291  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.945  -4.469   1.369  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.109  -4.415   0.311  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.733  -3.074   0.344  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.072  -2.951   0.270  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.640  -1.688   0.212  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.829  -0.593   0.236  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.424  -0.704   0.320  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.258   0.426   0.365  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.120  -1.960   0.370  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.439   0.714   0.142  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.814   1.785   0.152  0.00  0.00           O+0
HETATM   32  N   UNK     0       3.874   0.790   0.027  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.589  -0.337  -0.455  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.501  -0.491  -1.964  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.131  -1.620   0.142  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.944  -0.056  -0.173  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.064   1.326  -0.193  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.055   2.037  -0.560  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.760   1.863   0.320  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.366   3.127  -0.413  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.861   2.192   1.792  0.00  0.00           C+0
HETATM   42  O   UNK     0       5.773   3.267   1.889  0.00  0.00           O+0
HETATM   43  H   UNK     0      -4.963   5.301  -2.348  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.734   5.807  -0.654  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.402   5.919  -1.414  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.186   4.314  -1.069  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.552   2.580  -0.608  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.249  -5.801   1.598  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.872  -3.911   1.144  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.216   0.822  -0.092  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.347  -5.457   1.548  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.473  -4.038   2.303  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.852  -5.231   0.387  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.427  -4.513  -0.679  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.712  -3.844   0.254  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.028   1.375   0.402  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.923  -1.489  -2.206  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.447  -0.509  -2.309  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.119   0.263  -2.454  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.510  -2.458  -0.490  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.494  -1.752   1.201  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.806   3.826   0.244  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.682   2.899  -1.265  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.244   3.636  -0.866  0.00  0.00           H+0
HETATM   65  H   UNK     0       5.223   1.345   2.389  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.890   2.590   2.138  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.641   3.882   1.133  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   29                                                  
CONECT   10    9   11   21                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   48                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13   49                                                       
CONECT   15   13   16    8                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19    6                                                  
CONECT   19   18   20    3                                                  
CONECT   20   19   50                                                       
CONECT   21   10   22   51   52                                             
CONECT   22   21   23   53   54                                             
CONECT   23   22   24   29                                                  
CONECT   24   23   25   55                                                  
CONECT   25   24   26   35                                                  
CONECT   26   25   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   56                                                       
CONECT   29   27   23    9                                                  
CONECT   30   26   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   39                                                  
CONECT   33   32   34   35   36                                             
CONECT   34   33   57   58   59                                             
CONECT   35   33   25   60   61                                             
CONECT   36   33   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   32                                             
CONECT   40   39   62   63   64                                             
CONECT   41   39   42   65   66                                             
CONECT   42   41   67                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48   12                                                            
CONECT   49   14                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   28                                                            
CONECT   57   34                                                            
CONECT   58   34                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   35                                                            
CONECT   62   40                                                            
CONECT   63   40                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   41                                                            
CONECT   67   42                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  146    0
END

RDKit          3D

67 73  0  0  0  0  0  0  0  0999 V2000
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 29 23  1  0
 39 32  1  0
 18  6  1  0
 35 25  1  0
 15  8  1  0
 29  9  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
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 41 66  1  0
 42 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₀H₂₅NO₁₁

Average Mass

575.5260 Da

Monoisotopic Mass

575.14276 Da

IUPAC Name

(7S,10S)-3,18,19,23-tetrahydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,28-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{20,29}.0^{22,27}]nonacosa-1(29),2,4(12),13,17,19,22,24,26-nonaene-5,8,21-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(OC3=C(C(O)=C(O)C4=C3C3=C(O)C5=C(C[C@]6(C)OC(=O)[C@](C)(CO)N6C5=O)C=C3CC4)C2=O)C=C1

InChI Identifier

InChI=1S/C30H25NO11/c1-29(10-32)28(39)42-30(2)9-12-8-11-4-5-13-18(16(11)23(35)17(12)27(38)31(29)30)26-20(25(37)21(13)33)24(36)19-14(41-26)6-7-15(40-3)22(19)34/h6-8,32-35,37H,4-5,9-10H2,1-3H3/t29-,30-/m0/s1

InChI Key

CELAFVAJJRUNHZ-KYJUHHDHSA-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 caelestis	NPAtlas	23203278

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Xanthone
Naphthopyranone
Phenanthrene
Naphthopyran
1-naphthol
Isoquinolone
Chromone
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Naphthalene
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Benzenoid
Oxazolidinone
Pyran
Heteroaromatic compound
Vinylogous acid
Oxazolidine
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactone
Lactam
Polyol
Carboxylic acid derivative
Azacycle
Oxacycle
Monocarboxylic acid or derivatives
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organic nitrogen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.86	ALOGPS
logP	4.84	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	7.58	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.29 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	146.31 m³·mol⁻¹	ChemAxon
Polarizability	58.41 Å³	ChemAxon
Number of Rings	7	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

NPA010679

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29215276

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586056

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citreamicin θ B (NP0011304)

MOL for NP0011304 (Citreamicin θ B)

3D MOL for NP0011304 (Citreamicin θ B)

3D SDF for NP0011304 (Citreamicin θ B)

3D-SDF for NP0011304 (Citreamicin θ B)

PDB for NP0011304 (Citreamicin θ B)

3D PDB for NP0011304 (Citreamicin θ B)

SMILES for NP0011304 (Citreamicin θ B)

INCHI for NP0011304 (Citreamicin θ B)

Structure for NP0011304 (Citreamicin θ B)

3D Structure for NP0011304 (Citreamicin θ B)