NP-MRD: Showing NP-Card for Wortmannine B4 (NP0019349)

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Record Information

Version

1.0

Created at

2021-01-06 04:53:19 UTC

Updated at

2021-07-15 17:30:44 UTC

NP-MRD ID

NP0019349

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Wortmannine B4

Provided By

NPAtlas

Description

Wortmannine B4 is found in Niesslia. It was first documented in 2019 (PMID: 30844268). Based on a literature review very few articles have been published on (1R,4R,8S,10R,12R,13S,16S,17R)-17,19-dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0¹,¹⁶.0³,¹¹.0⁴,⁸]Nonadeca-3(11),18-dien-10-yl 2-methylpropanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120163D          

 66 70  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120163D          

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M  END
> <DATABASE_ID>
NP0019349

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])N([H])C(=O)[C@]23C(=O)C4=C([C@]([H])(OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]5(C(=O)C([H])([H])C([H])([H])[C@@]45[H])C([H])([H])[H])[C@@]2(C([H])([H])[H])[C@]([H])(OC(=O)[C@]13[H])C([H])([H])OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32)/t11-,12+,14+,17-,19+,23-,24+,25-/m0/s1

> <INCHI_KEY>
QLBVXPPJNPNFMF-AQVWAYKISA-N

> <FORMULA>
C25H31NO9

> <MOLECULAR_WEIGHT>
489.521

> <EXACT_MASS>
489.199881582

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.728492435289105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,8S,10R,12R,13S,16S,17R)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
0.9791329859999995

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.645192812222898

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.430767181429196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5852207169243817

> <JCHEM_POLAR_SURFACE_AREA>
145.3

> <JCHEM_REFRACTIVITY>
118.62699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,8S,10R,12R,13S,16S,17R)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 66 70  0  0  0  0  0  0  0  0999 V2000
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 32 61  1  0
 32 62  1  0
 33 63  1  6
 35 64  1  0
 35 65  1  0
 35 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      -2.766   3.519   1.707  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.429   3.228   1.833  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.100   1.886   1.801  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.484   1.201   0.541  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.947   1.704  -0.635  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.372   1.107  -1.820  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.017   1.576  -2.916  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.235  -0.070  -1.751  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.685   0.338  -1.926  0.00  0.00           C+0
HETATM   10  O   UNK     0      -4.277  -0.286  -3.022  0.00  0.00           O+0
HETATM   11  N   UNK     0      -4.357  -0.062  -0.722  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.573  -0.984   0.015  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.929  -1.773   0.916  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.183  -0.853  -0.488  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.549  -2.189  -0.684  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.137  -3.242  -1.031  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.137  -1.978  -0.385  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.063  -0.751   0.130  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.387  -0.132   0.192  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.584   1.032  -0.546  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.166   2.166  -0.001  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.524   2.115   1.202  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.371   3.414  -0.792  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.018   4.449   0.079  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.339   3.116  -1.940  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.502  -1.093  -0.307  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.162  -2.418   0.255  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.866  -2.419   1.723  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.097  -3.513  -0.069  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.279  -3.438  -0.323  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.278  -4.756  -0.023  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.816  -4.280  -0.046  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.967  -2.906  -0.583  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.258  -0.288   0.571  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.635  -0.870   1.923  0.00  0.00           C+0
HETATM   36  H   UNK     0      -2.931   4.621   1.764  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.115   3.213   0.682  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.332   3.011   2.501  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.646   1.436   2.692  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.024   1.815   2.045  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.609   1.304   0.455  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.007  -0.762  -2.592  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.758   1.436  -2.122  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.169  -0.664  -2.775  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.295   0.279  -0.429  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.699   0.045   1.256  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.417   3.723  -1.221  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.276   5.050   0.640  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.616   3.899   0.847  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.733   5.095  -0.462  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.834   2.300  -2.530  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.522   4.009  -2.533  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.244   2.655  -1.518  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.458  -0.668   0.024  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.390  -1.107  -1.409  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.296  -3.344   2.188  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.811  -2.396   1.988  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.463  -1.589   2.191  0.00  0.00           H+0
HETATM   59  H   UNK     0       2.468  -5.227   0.971  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.477  -5.429  -0.864  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.434  -4.222   0.993  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.215  -4.957  -0.691  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.330  -2.964  -1.629  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.803  -0.744   2.639  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.571  -0.413   2.237  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.771  -1.956   1.783  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   39   40                                             
CONECT    4    3    5   34   41                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   14   42                                             
CONECT    9    8   10   11   43                                             
CONECT   10    9   44                                                       
CONECT   11    9   12   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15    8   34                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   33                                                  
CONECT   18   17   19   34                                                  
CONECT   19   18   20   26   46                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   47                                             
CONECT   24   23   48   49   50                                             
CONECT   25   23   51   52   53                                             
CONECT   26   19   27   54   55                                             
CONECT   27   26   28   29   33                                             
CONECT   28   27   56   57   58                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   59   60                                             
CONECT   32   31   33   61   62                                             
CONECT   33   32   17   27   63                                             
CONECT   34   18   35    4   14                                             
CONECT   35   34   64   65   66                                             
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    3                                                            
CONECT   40    3                                                            
CONECT   41    4                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   19                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   28                                                            
CONECT   57   28                                                            
CONECT   58   28                                                            
CONECT   59   31                                                            
CONECT   60   31                                                            
CONECT   61   32                                                            
CONECT   62   32                                                            
CONECT   63   33                                                            
CONECT   64   35                                                            
CONECT   65   35                                                            
CONECT   66   35                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  140    0
END

RDKit          3D

66 70  0  0  0  0  0  0  0  0999 V2000
   -2.7659    3.5186    1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.2277    1.8331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    1.8860    1.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838    1.2009    0.5407 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9466    1.7037   -0.6350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    1.1072   -1.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173    1.5764   -2.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -0.0696   -1.7507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6852    0.3382   -1.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2766   -0.2861   -3.0224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574   -0.0622   -0.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.9842    0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.7730    0.9160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1832   -0.8533   -0.4875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5491   -2.1889   -0.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -3.2420   -1.0309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1372   -1.9782   -0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -0.7512    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -0.1318    0.1920 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5837    1.0315   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657    2.1657   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5241    2.1151    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3706    3.4138   -0.7917 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0184    4.4495    0.0791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3393    3.1156   -1.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.0929   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1620   -2.4179    0.2553 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8656   -2.4191    1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966   -3.5129   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2789   -3.4383   -0.3226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782   -4.7560   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -4.2796   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9669   -2.9055   -0.5828 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2580   -0.2875    0.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6347   -0.8699    1.9230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9307    4.6209    1.7642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151    3.2129    0.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3324    3.0114    2.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6464    1.4359    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0238    1.8146    2.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087    1.3041    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -0.7623   -2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7581    1.4364   -2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1687   -0.6642   -2.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2953    0.2793   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6989    0.0448    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    3.7229   -1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762    5.0498    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    3.8993    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7335    5.0954   -0.4624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    2.3003   -2.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5221    4.0093   -2.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    2.6550   -1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4583   -0.6679    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896   -1.1068   -1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2958   -3.3436    2.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8113   -2.3962    1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4632   -1.5892    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4678   -5.2271    0.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -5.4294   -0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -4.2217    0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2149   -4.9574   -0.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297   -2.9640   -1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -0.7435    2.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5709   -0.4130    2.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -1.9560    1.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 14 12  1  1
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 19 26  1  0
 26 27  1  0
 27 28  1  1
 27 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  1  0
 18 34  1  0
 34 35  1  1
 34  4  1  0
 14  8  1  0
 33 17  1  0
 34 14  1  0
 33 27  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  6
  8 42  1  6
  9 43  1  6
 10 44  1  0
 11 45  1  0
 19 46  1  1
 23 47  1  6
 24 48  1  0
 24 49  1  0
 24 50  1  0
 25 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 26 55  1  0
 28 56  1  0
 28 57  1  0
 28 58  1  0
 31 59  1  0
 31 60  1  0
 32 61  1  0
 32 62  1  0
 33 63  1  6
 35 64  1  0
 35 65  1  0
 35 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(1R,4R,8S,10R,12R,13S,16S,17R)-17,19-Dihydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15-trioxo-14-oxa-18-azapentacyclo[10.7.0.0,.0,.0,]nonadeca-3(11),18-dien-10-yl 2-methylpropanoic acid	Generator

Chemical Formula

C₂₅H₃₁NO₉

Average Mass

489.5210 Da

Monoisotopic Mass

489.19988 Da

IUPAC Name

(1S,4R,8S,10R,12R,13S,16S,17R)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate

Traditional Name

(1S,4R,8S,10R,12R,13S,16S,17R)-17-hydroxy-13-(methoxymethyl)-8,12-dimethyl-2,7,15,19-tetraoxo-14-oxa-18-azapentacyclo[10.7.0.0^{1,16}.0^{3,11}.0^{4,8}]nonadec-3(11)-en-10-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

COC[C@H]1OC(=O)[C@@H]2[C@@H](O)NC(=O)[C@]22C(=O)C3=C([C@@H](C[C@@]4(C)[C@H]3CCC4=O)OC(=O)C(C)C)[C@@]12C

InChI Identifier

InChI=1S/C25H31NO9/c1-10(2)20(30)34-12-8-23(3)11(6-7-13(23)27)15-16(12)24(4)14(9-33-5)35-21(31)17-19(29)26-22(32)25(17,24)18(15)28/h10-12,14,17,19,29H,6-9H2,1-5H3,(H,26,32)/t11-,12+,14+,17-,19+,23-,24+,25-/m0/s1

InChI Key

QLBVXPPJNPNFMF-AQVWAYKISA-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
Niesslia	NPAtlas	30844268

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	1.51	ALOGPS
logP	0.98	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	10.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	145.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	118.63 m³·mol⁻¹	ChemAxon
Polarizability	48.73 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA025045

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720817

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dischler NM, Xu L, Li Y, Nichols CB, Alspaugh JA, Bills GF, Gloer JB: Wortmannin and Wortmannine Analogues from an Undescribed Niesslia sp. J Nat Prod. 2019 Mar 22;82(3):532-538. doi: 10.1021/acs.jnatprod.8b00923. Epub 2019 Mar 7. [PubMed:30844268 ]

Showing NP-Card for Wortmannine B4 (NP0019349)

MOL for NP0019349 (Wortmannine B4)

3D MOL for NP0019349 (Wortmannine B4)

3D SDF for NP0019349 (Wortmannine B4)

3D-SDF for NP0019349 (Wortmannine B4)

PDB for NP0019349 (Wortmannine B4)

3D PDB for NP0019349 (Wortmannine B4)

SMILES for NP0019349 (Wortmannine B4)

INCHI for NP0019349 (Wortmannine B4)

Structure for NP0019349 (Wortmannine B4)

3D Structure for NP0019349 (Wortmannine B4)