NP-MRD: Showing NP-Card for Lysolipin I (NP0022752)

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Record Information

Version

2.0

Created at

2021-01-06 07:55:44 UTC

Updated at

2021-07-15 17:39:53 UTC

NP-MRD ID

NP0022752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lysolipin I

Provided By

NPAtlas

Description

Lysolipin I is found in Streptomyces and Streptomyces tendae. Lysolipin I was first documented in 1975 (PMID: 814871). Based on a literature review very few articles have been published on 3-Chloro-8abeta,11,12,13-tetrahydro-11alpha,15,16-trihydroxy-4,9alpha,12alpha-trimethoxy-13-methyl-9H-xantheno[4',3',2':4,5][1,3]Benzodioxino[7,6-g]isoquinoline-14,17-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105373D          

 66 72  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105373D          

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M  END
> <DATABASE_ID>
NP0022752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C3=C4C(OC([H])([H])O[C@]4([H])[C@]([H])(OC([H])([H])[H])C2=C([H])C2=C1C(=O)N(C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])[C@@]2([H])O[H])=C1OC2=C(C([H])=C([H])C(Cl)=C2OC([H])([H])[H])C(=O)C1=C3O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H24ClNO11/c1-31-28(36)14-10(19(33)29(31)39-4)7-11-13(20(14)34)15-16-25(22(11)37-2)40-8-41-26(16)27-17(21(15)35)18(32)9-5-6-12(30)24(38-3)23(9)42-27/h5-7,19,22,25,29,33-35H,8H2,1-4H3/t19-,22+,25-,29-/m0/s1

> <INCHI_KEY>
NEOMIZJYHXSRLV-ZIITWBKLSA-N

> <FORMULA>
C29H24ClNO11

> <MOLECULAR_WEIGHT>
597.96

> <EXACT_MASS>
597.1037883

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
60.9372884793392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,8S,12R,13S)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
3.924363099333333

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.444846306818436

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.273943380058581

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4636095969644827

> <JCHEM_POLAR_SURFACE_AREA>
153.45000000000002

> <JCHEM_REFRACTIVITY>
146.1616

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S,8S,12R,13S)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 24 52  1  1
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 32 57  1  0
 37 58  1  0
 37 59  1  0
 37 60  1  0
 38 61  1  1
 40 62  1  0
 40 63  1  0
 40 64  1  0
 41 65  1  1
 42 66  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       7.752  -1.507  -0.423  0.00  0.00           C+0
HETATM    2  O   UNK     0       7.340  -0.769   0.697  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.798   0.505   0.632  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.573   1.639   0.687  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       9.321   1.495   0.846  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       7.052   2.919   0.624  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.691   3.086   0.499  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.914   1.952   0.444  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.511   2.123   0.315  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.063   3.269   0.261  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.739   0.991   0.260  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.347   1.109   0.133  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.838   2.331   0.068  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.607  -0.046   0.083  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.222  -1.299   0.154  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.594  -1.363   0.277  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.337  -0.240   0.329  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.645  -0.376   0.449  0.00  0.00           O+0
HETATM   19  C   UNK     0       5.419   0.676   0.505  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.149  -2.652   0.344  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.528  -3.728  -0.329  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.248  -3.434  -0.746  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.560  -2.601   0.131  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.872  -2.578  -0.218  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.992  -3.039  -1.550  0.00  0.00           O+0
HETATM   26  C   UNK     0      -1.699  -4.211  -1.591  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.495  -1.255  -0.151  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.872  -1.264  -0.217  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.599  -0.084  -0.208  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.930   1.107  -0.133  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.529   1.154  -0.063  0.00  0.00           C+0
HETATM   32  O   UNK     0      -1.011   2.381   0.008  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.844  -0.029  -0.073  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.749   2.312  -0.122  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.251   3.461  -0.056  0.00  0.00           O+0
HETATM   36  N   UNK     0      -5.186   2.181  -0.190  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.916   3.256  -0.809  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.755   0.983   0.372  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.120   0.932   0.136  0.00  0.00           O+0
HETATM   40  C   UNK     0      -7.778   0.860   1.375  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.086  -0.179  -0.286  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.442  -0.194  -1.632  0.00  0.00           O+0
HETATM   43  H   UNK     0       7.930  -0.898  -1.321  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.975  -2.266  -0.656  0.00  0.00           H+0
HETATM   45  H   UNK     0       8.678  -2.079  -0.150  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.678   3.789   0.670  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.231   4.059   0.446  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.202   3.244   0.080  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.136  -3.916  -1.244  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.567  -4.674   0.258  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.674  -3.058   1.156  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.457  -3.289   0.405  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.203  -5.028  -0.986  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.738  -4.190  -1.267  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.720  -4.657  -2.627  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.436  -2.213  -0.271  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.335   3.297   0.028  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.518   4.256  -0.468  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.691   3.247  -1.915  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.996   3.207  -0.628  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.524   0.955   1.471  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.884   0.818   1.179  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.521   1.784   1.938  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.450  -0.030   1.917  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.445  -1.120   0.183  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.273  -1.113  -1.968  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    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   46                                                  
CONECT    7    6    8   47                                                  
CONECT    8    7    9   19                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   17                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   48                                                       
CONECT   14   12   15   33                                                  
CONECT   15   14   16   23                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18   11                                                  
CONECT   18   17   19                                                       
CONECT   19   18    3    8                                                  
CONECT   20   16   21                                                       
CONECT   21   20   22   49   50                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   15   51                                             
CONECT   24   23   25   27   52                                             
CONECT   25   24   26                                                       
CONECT   26   25   53   54   55                                             
CONECT   27   24   28   33                                                  
CONECT   28   27   29   56                                                  
CONECT   29   28   30   41                                                  
CONECT   30   29   31   34                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31   57                                                       
CONECT   33   31   27   14                                                  
CONECT   34   30   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36   58   59   60                                             
CONECT   38   36   39   41   61                                             
CONECT   39   38   40                                                       
CONECT   40   39   62   63   64                                             
CONECT   41   38   42   29   65                                             
CONECT   42   41   66                                                       
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48   13                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   26                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   32                                                            
CONECT   58   37                                                            
CONECT   59   37                                                            
CONECT   60   37                                                            
CONECT   61   38                                                            
CONECT   62   40                                                            
CONECT   63   40                                                            
CONECT   64   40                                                            
CONECT   65   41                                                            
CONECT   66   42                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  144    0
END

RDKit          3D

66 72  0  0  0  0  0  0  0  0999 V2000
    7.7521   -1.5070   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402   -0.7690    0.6965 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7980    0.5052    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    1.6388    0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3212    1.4954    0.8463 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0518    2.9189    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    3.0855    0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9135    1.9520    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5115    2.1226    0.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    3.2692    0.2606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.9906    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    1.1087    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8375    2.3310    0.0676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -0.0458    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2219   -1.2994    0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938   -1.3631    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -0.2397    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.3757    0.4488 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    0.6758    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1490   -2.6522    0.3441 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282   -3.7284   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -3.4345   -0.7456 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5598   -2.6013    0.1310 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8717   -2.5782   -0.2176 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9923   -3.0390   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -4.2112   -1.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.2546   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -1.2637   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -0.0835   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9304    1.1067   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5286    1.1544   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108    2.3810    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -0.0286   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.3124   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2508    3.4614   -0.0561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1865    2.1809   -0.1899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9159    3.2559   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7551    0.9832    0.3717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1205    0.9319    0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7778    0.8599    1.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0858   -0.1788   -0.2858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4424   -0.1944   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9297   -0.8977   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9749   -2.2664   -0.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6784   -2.0792   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6779    3.7890    0.6695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    4.0591    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    3.2442    0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361   -3.9157   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670   -4.6737    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -3.0579    1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4567   -3.2885    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034   -5.0280   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -4.1896   -1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203   -4.6571   -2.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4356   -2.2134   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3352    3.2968    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5182    4.2560   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6906    3.2474   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9964    3.2069   -0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241    0.9550    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8843    0.8184    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5208    1.7840    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4501   -0.0296    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -1.1203    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2733   -1.1129   -1.9680 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 30 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 19  3  1  0
 33 27  1  0
 19  8  2  0
 41 29  1  0
 17 11  1  0
 33 14  1  0
 23 15  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  6 46  1  0
  7 47  1  0
 13 48  1  0
 21 49  1  0
 21 50  1  0
 23 51  1  1
 24 52  1  1
 26 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 32 57  1  0
 37 58  1  0
 37 59  1  0
 37 60  1  0
 38 61  1  1
 40 62  1  0
 40 63  1  0
 40 64  1  0
 41 65  1  1
 42 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Chloro-8abeta,11,12,13-tetrahydro-11a,15,16-trihydroxy-4,9a,12a-trimethoxy-13-methyl-9H-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-g]isoquinoline-14,17-dione	Generator
3-Chloro-8abeta,11,12,13-tetrahydro-11α,15,16-trihydroxy-4,9α,12α-trimethoxy-13-methyl-9H-xantheno[4',3',2':4,5][1,3]benzodioxino[7,6-g]isoquinoline-14,17-dione	Generator

Chemical Formula

C₂₉H₂₄ClNO₁₁

Average Mass

597.9600 Da

Monoisotopic Mass

597.10379 Da

IUPAC Name

(7S,8S,12R,13S)-22-chloro-3,8,28-trihydroxy-7,12,21-trimethoxy-6-methyl-14,16,19-trioxa-6-azaheptacyclo[15.11.1.0^{2,11}.0^{4,9}.0^{13,29}.0^{18,27}.0^{20,25}]nonacosa-1(29),2,4(9),10,17,20(25),21,23,27-nonaene-5,26-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@@H](O)C2=C(C(O)=C3C(=C2)[C@@H](OC)[C@H]2OCOC4=C2C3=C(O)C2=C4OC3=C(C=CC(Cl)=C3OC)C2=O)C(=O)N1C

InChI Identifier

InChI=1S/C29H24ClNO11/c1-31-28(36)14-10(19(33)29(31)39-4)7-11-13(20(14)34)15-16-25(22(11)37-2)40-8-41-26(16)27-17(21(15)35)18(32)9-5-6-12(30)24(38-3)23(9)42-27/h5-7,19,22,25,29,33-35H,8H2,1-4H3/t19-,22+,25-,29-/m0/s1

InChI Key

NEOMIZJYHXSRLV-ZIITWBKLSA-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	814871
Streptomyces tendae	LOTUS Database	35616633

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	2.44	ALOGPS
logP	3.92	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.27	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	146.16 m³·mol⁻¹	ChemAxon
Polarizability	60.94 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

NPA004366

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8070575

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9894905

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Drautz H, Keller-Schierlein W, Zahner H: [Metabolic products of microorganisms, 149. Lysolipin I, a new antibiotic from streptomyces violaceoniger (author's transl)]. Arch Microbiol. 1975 Dec 31;106(3):175-90. doi: 10.1007/BF00446521. [PubMed:814871 ]

Showing NP-Card for Lysolipin I (NP0022752)

MOL for NP0022752 (Lysolipin I)

3D MOL for NP0022752 (Lysolipin I)

3D SDF for NP0022752 (Lysolipin I)

3D-SDF for NP0022752 (Lysolipin I)

PDB for NP0022752 (Lysolipin I)

3D PDB for NP0022752 (Lysolipin I)

SMILES for NP0022752 (Lysolipin I)

INCHI for NP0022752 (Lysolipin I)

Structure for NP0022752 (Lysolipin I)

3D Structure for NP0022752 (Lysolipin I)