NP-MRD: Showing NP-Card for Citreamicin δ (NP0008125)

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Record Information

Version

2.0

Created at

2020-12-09 05:46:34 UTC

Updated at

2021-07-15 16:59:30 UTC

NP-MRD ID

NP0008125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Citreamicin δ

Provided By

NPAtlas

Description

3,25-Dihydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaene-5,8,18,27,29-pentone 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 δ is found in Streptomyces vinaceus. Based on a literature review very few articles have been published on 3,25-dihydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0²,¹⁴.0⁴,¹².0⁶,¹⁰.0¹⁹,²⁸.0²¹,²⁶]Nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaene-5,8,18,27,29-pentone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106073D          

 63 69  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106073D          

 63 69  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C([H])C([H])=C1OC([H])([H])[H])C(=O)C1=C(C3=O)C2=C(O[H])C3=C(C([H])=C2C([H])=C1[H])C([H])([H])[C@]1(OC(=O)[C@](N1C3=O)(C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H21NO11/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)24(36)20-25(37)19-14(41-26(20)21(13)33)6-7-15(40-3)22(19)34/h4-8,32,34-35H,9-10H2,1-3H3/t29-,30+/m0/s1

> <INCHI_KEY>
YDSUTHJTPFUHBP-UHFFFAOYSA-N

> <FORMULA>
C30H21NO11

> <MOLECULAR_WEIGHT>
571.494

> <EXACT_MASS>
571.1114605

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
57.8408237938898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,10R)-3,25-dihydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,8,18,27,29-pentone

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.0343501209999992

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.500920467443874

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.687440630043593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6278086885132073

> <JCHEM_POLAR_SURFACE_AREA>
176.97

> <JCHEM_REFRACTIVITY>
144.80589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,10R)-3,25-dihydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,8,18,27,29-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       9.440   0.162  -3.252  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.041   0.331  -3.188  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.341  -0.069  -2.073  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -0.640  -1.005  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.250  -1.022   0.086  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.867  -0.841   0.120  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.186  -1.220   1.180  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.867  -1.060   1.241  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.177  -0.499   0.205  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.871  -0.102  -0.901  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.270   0.416  -1.867  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.263  -0.264  -0.980  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.974   0.126  -2.075  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.290   0.698  -3.136  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.718  -0.322   0.271  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.221   0.185  -0.703  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.017  -0.750   1.450  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.738  -1.329   2.516  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.074  -1.739   3.641  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.271  -1.595   3.745  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.980  -1.031   2.708  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.352  -0.889   2.826  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.118  -0.334   1.829  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.490   0.085   0.693  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.103  -0.033   0.520  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.599   0.414  -0.639  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.371  -0.591   1.534  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.345   0.662  -0.330  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.869   1.075  -1.402  0.00  0.00           O+0
HETATM   30  N   UNK     0      -4.763   0.754  -0.089  0.00  0.00           N+0
HETATM   31  C   UNK     0      -5.433   0.038   0.937  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.125  -1.215   0.485  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.567  -0.258   2.121  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.448   0.949   1.354  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.822   1.639   0.214  0.00  0.00           C+0
HETATM   36  O   UNK     0      -7.909   2.240   0.083  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.745   1.544  -0.790  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.240   2.915  -1.164  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.211   0.872  -2.064  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.151   0.659  -2.942  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.188  -1.497   2.431  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.770  -2.022   3.420  0.00  0.00           O+0
HETATM   43  H   UNK     0       9.641  -0.909  -3.024  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.881   0.830  -2.469  0.00  0.00           H+0
HETATM   45  H   UNK     0       9.837   0.361  -4.257  0.00  0.00           H+0
HETATM   46  H   UNK     0       9.092  -0.788  -1.018  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.753  -1.469   0.926  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.765   1.005  -3.973  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.635  -2.184   4.457  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.816  -1.916   4.634  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.805  -1.244   3.761  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.944   0.826  -1.452  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.086  -1.994   1.274  0.00  0.00           H+0
HETATM   54  H   UNK     0      -7.226  -1.036   0.309  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.678  -1.658  -0.427  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.865  -1.256   2.559  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.735   0.470   2.944  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.492   3.309  -0.429  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.115   3.595  -1.180  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.751   2.822  -2.166  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.890   1.602  -2.576  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.810  -0.027  -1.871  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.047  -0.337  -3.036  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   46                                                  
CONECT    5    4    6   47                                                  
CONECT    6    5    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   41                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13    6                                                  
CONECT   13   12   14    3                                                  
CONECT   14   13   48                                                       
CONECT   15    9   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   27                                                  
CONECT   18   17   19   41                                                  
CONECT   19   18   20   49                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   51                                                  
CONECT   23   22   24   33                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   52                                                       
CONECT   27   25   17   21                                                  
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   37                                                  
CONECT   31   30   32   33   34                                             
CONECT   32   31   53   54   55                                             
CONECT   33   31   23   56   57                                             
CONECT   34   31   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39   30                                             
CONECT   38   37   58   59   60                                             
CONECT   39   37   40   61   62                                             
CONECT   40   39   63                                                       
CONECT   41   18   42    8                                                  
CONECT   42   41                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48   14                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   22                                                            
CONECT   52   26                                                            
CONECT   53   32                                                            
CONECT   54   32                                                            
CONECT   55   32                                                            
CONECT   56   33                                                            
CONECT   57   33                                                            
CONECT   58   38                                                            
CONECT   59   38                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   39                                                            
CONECT   63   40                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  138    0
END

RDKit          3D

63 69  0  0  0  0  0  0  0  0999 V2000
    9.4398    0.1620   -3.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414    0.3314   -3.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414   -0.0686   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0016   -0.6400   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2504   -1.0222    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671   -0.8414    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1861   -1.2196    1.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8671   -1.0599    1.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -0.4985    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.1019   -0.9006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2698    0.4159   -1.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2635   -0.2637   -0.9796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9738    0.1263   -2.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2904    0.6979   -3.1364 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -0.3215    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    0.1846   -0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.7500    1.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -1.3295    2.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -1.7389    3.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2711   -1.5950    3.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9798   -1.0306    2.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523   -0.8890    2.8262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.3343    1.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897    0.0853    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1033   -0.0334    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991    0.4138   -0.6389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706   -0.5913    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3454    0.6622   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687    1.0746   -1.4018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628    0.7535   -0.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4327    0.0378    0.9365 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1245   -1.2147    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5674   -0.2579    2.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4478    0.9485    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8221    1.6388    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9088    2.2397    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    1.5436   -0.7902 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2397    2.9150   -1.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2109    0.8716   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1511    0.6591   -2.9424 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883   -1.4968    2.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.0216    3.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6410   -0.9091   -3.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    0.8297   -2.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8372    0.3613   -4.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0919   -0.7884   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533   -1.4694    0.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7654    1.0052   -3.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -2.1838    4.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.9159    4.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.2435    3.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    0.8264   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0864   -1.9939    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2260   -1.0365    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6778   -1.6581   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8647   -1.2562    2.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7353    0.4696    2.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921    3.3089   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1150    3.5948   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7513    2.8217   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8897    1.6022   -2.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8097   -0.0274   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0466   -0.3367   -3.0357 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
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
  9 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 24 28  1  0
 28 29  2  0
 28 30  1  0
 30 31  1  0
 31 32  1  6
 31 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  6
 37 39  1  0
 39 40  1  0
 18 41  1  0
 41 42  2  0
 13  3  1  0
 27 17  1  0
 37 30  1  0
 12  6  1  0
 27 21  1  0
 41  8  1  0
 33 23  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  4 46  1  0
  5 47  1  0
 14 48  1  0
 19 49  1  0
 20 50  1  0
 22 51  1  0
 26 52  1  0
 32 53  1  0
 32 54  1  0
 32 55  1  0
 33 56  1  0
 33 57  1  0
 38 58  1  0
 38 59  1  0
 38 60  1  0
 39 61  1  0
 39 62  1  0
 40 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Citreamin δ	Generator
Citreamicin δ	Generator

Chemical Formula

C₃₀H₂₁NO₁₁

Average Mass

571.4940 Da

Monoisotopic Mass

571.11146 Da

IUPAC Name

(7S,10R)-3,25-dihydroxy-7-(hydroxymethyl)-24-methoxy-7,10-dimethyl-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaene-5,8,18,27,29-pentone

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(O)C2=C(OC3=C(C2=O)C(=O)C2=C(C=CC4=CC5=C(C(=O)N6C(C)(C5)OC(=O)C6(C)CO)C(O)=C24)C3=O)C=C1

InChI Identifier

InChI=1S/C30H21NO11/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)24(36)20-25(37)19-14(41-26(20)21(13)33)6-7-15(40-3)22(19)34/h4-8,32,34-35H,9-10H2,1-3H3

InChI Key

YDSUTHJTPFUHBP-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 vinaceus	NPAtlas	19053507

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

Naphthopyranone
Phenanthrol
Xanthone
Naphthopyran
Phenanthrene
Chromone
Isoquinolone
1-naphthol
Naphthalene
Alpha-amino acid or derivatives
Tetrahydroisoquinoline
Aryl ketone
Anisole
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Pyranone
Pyran
Oxazolidinone
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Oxazolidine
Vinylogous acid
Lactam
Ketone
Lactone
Carboxamide group
Carboxylic acid ester
Monocarboxylic acid or derivatives
Azacycle
Carboxylic acid derivative
Oxacycle
Ether
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	3.76	ALOGPS
logP	3.03	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	6.69	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	176.97 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	144.81 m³·mol⁻¹	ChemAxon
Polarizability	57.84 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

NPA012149

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24686777

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25147605

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Citreamicin δ (NP0008125)

MOL for NP0008125 (Citreamicin δ)

3D MOL for NP0008125 (Citreamicin δ)

3D SDF for NP0008125 (Citreamicin δ)

3D-SDF for NP0008125 (Citreamicin δ)

PDB for NP0008125 (Citreamicin δ)

3D PDB for NP0008125 (Citreamicin δ)

SMILES for NP0008125 (Citreamicin δ)

INCHI for NP0008125 (Citreamicin δ)

Structure for NP0008125 (Citreamicin δ)

3D Structure for NP0008125 (Citreamicin δ)