NP-MRD: Showing NP-Card for (4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide (NP0255903)

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Record Information

Version

1.0

Created at

2022-09-07 20:33:45 UTC

Updated at

2022-09-07 20:33:46 UTC

NP-MRD ID

NP0255903

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide

Description

(4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide is found in Pseudoceratina arabica and Pseudoceratina purpurea.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072222332D          

 35 37  0  0  1  0            999 V2000
   -2.1568    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    5.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    7.6084    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    7.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    7.9492    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    5.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7103    4.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0572    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    3.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6637    1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    2.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    4.0932    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    2.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.2366    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    4.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0571    3.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
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 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -7.5120    3.0358   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2869    2.4565   -0.5731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1227    1.1507   -0.1337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8833    0.3434   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8619    1.2927   -2.8031 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6252   -1.1024   -1.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -1.7813   -0.0733 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3471   -1.8755    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -1.5671    1.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3462   -0.0632    2.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2456    0.9660    1.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2636    2.6108    2.2315 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8486   -3.1196   -0.4197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -3.0602   -0.7559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9765   -1.9874   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763   -1.6385   -0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7707   -2.3642   -1.1336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440   -0.4119    0.0324 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180   -0.0227   -0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225   -0.9890    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -0.3841    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.2157    0.6958 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0286   -0.7883    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7273   -1.1582   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8266   -2.2681   -1.8866 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.0329   -0.7480   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6871    0.0519    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0934    0.4805   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0557    1.8032   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3559    2.8140   -0.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9835    0.4209    1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6816    0.0140    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7398    0.5390    2.9953 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.2145    0.4075 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8057   -1.1313    1.7610 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.9683    2.5854   -1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3257    4.1075   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5048   -1.5928   -1.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7832   -1.1736   -2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7248   -2.0743    2.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4321   -1.8198    2.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4240    0.1810    3.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    0.2270    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.1101   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    0.9852    0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869   -1.9147   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540   -1.1900    1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -0.3597   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    0.6251    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -1.0609   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5549   -0.2516   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9104   -0.1568    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 11  3  1  0
 34  7  1  0
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 30 57  1  0
 31 58  1  0
  9 41  1  0
  9 42  1  0
 10 43  1  0
M  END


  Mrv1652309072222332D          

 35 37  0  0  1  0            999 V2000
   -2.1568    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    5.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    6.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720    7.6084    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    6.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3919    5.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1988    5.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8910    5.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630    6.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6141    7.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918    7.9492    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    5.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0572    4.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5856    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8633    1.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4403    1.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402    2.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    3.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    4.0932    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    3.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3140    2.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1387    2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724    2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3970    2.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0985    1.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.2366    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6240    4.5398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0571    3.7805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 32 33  1  0  0  0  0
 15 34  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0255903

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO/C1=C(Br)\CC2(ON=C([C@@H]2O)C(=O)NCCCOC2=C(Br)C=C(CCN)C=C2Br)OC/C=C\1/Br

> <INCHI_IDENTIFIER>
InChI=1S/C22H25Br4N3O6/c1-32-18-13(23)4-8-34-22(11-16(18)26)20(30)17(29-35-22)21(31)28-6-2-7-33-19-14(24)9-12(3-5-27)10-15(19)25/h4,9-10,20,30H,2-3,5-8,11,27H2,1H3,(H,28,31)/b13-4+,18-16+/t20-,22?/m0/s1

> <INCHI_KEY>
NMBNQEIETMNAKR-GTRSYRHZSA-N

> <FORMULA>
C22H25Br4N3O6

> <MOLECULAR_WEIGHT>
747.073

> <EXACT_MASS>
742.847688

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
59.78082854185617

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,8E,10E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide

> <JCHEM_LOGP>
3.564397966397761

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.691684510407644

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.755178816064252

> <JCHEM_PKA_STRONGEST_BASIC>
9.774113835670091

> <JCHEM_POLAR_SURFACE_AREA>
124.63

> <JCHEM_REFRACTIVITY>
147.1033

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4S,8E,10E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.026   9.571   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.833  11.067   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.721  12.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.215  12.750   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0       0.508  14.202   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.106  11.244   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.732   9.952   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.238   9.631   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.530  10.469   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.851  11.975   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.013  13.267   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0      -3.345  14.839   0.000  0.00  0.00          Br+0
HETATM   13  O   UNK     0       0.808   9.997   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       1.326   8.547   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       0.107   7.606   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.005   5.959   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.093   4.803   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       1.270   4.928   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.612   3.419   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.106   2.776   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.555   3.541   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.302   4.928   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.841   4.975   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.571   6.331   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0       6.761   7.641   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0       9.110   6.377   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.920   5.067   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.459   5.113   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.268   3.803   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      13.808   3.849   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       9.190   3.711   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.651   3.665   0.000  0.00  0.00           C+0
HETATM   33 Br   UNK     0       6.921   2.308   0.000  0.00  0.00          Br+0
HETATM   34  C   UNK     0      -1.165   8.474   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.973   7.057   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   13   34                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   27   32                                                       
CONECT   32   31   23   33                                                  
CONECT   33   32                                                            
CONECT   34   15    7   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   74    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₅Br₄N₃O₆

Average Mass

747.0730 Da

Monoisotopic Mass

742.84769 Da

IUPAC Name

(4S,8E,10E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide

Traditional Name

(4S,8E,10E)-N-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide

CAS Registry Number

Not Available

SMILES

CO/C1=C(Br)\CC2(ON=C([C@@H]2O)C(=O)NCCCOC2=C(Br)C=C(CCN)C=C2Br)OC/C=C\1/Br

InChI Identifier

InChI=1S/C22H25Br4N3O6/c1-32-18-13(23)4-8-34-22(11-16(18)26)20(30)17(29-35-22)21(31)28-6-2-7-33-19-14(24)9-12(3-5-27)10-15(19)25/h4,9-10,20,30H,2-3,5-8,11,27H2,1H3,(H,28,31)/b13-4+,18-16+/t20-,22?/m0/s1

InChI Key

NMBNQEIETMNAKR-GTRSYRHZSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Pseudoceratina arabica	LOTUS Database	35616633
Pseudoceratina purpurea	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	3.56	ChemAxon
pKa (Strongest Acidic)	11.76	ChemAxon
pKa (Strongest Basic)	9.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	124.63 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.1 m³·mol⁻¹	ChemAxon
Polarizability	59.78 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide (NP0255903)

MOL for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

3D MOL for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

3D SDF for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

3D-SDF for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

PDB for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

3D PDB for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

SMILES for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

INCHI for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

Structure for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)

3D Structure for NP0255903 ((4s,8e,10e)-n-{3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl}-9,11-dibromo-4-hydroxy-10-methoxy-1,6-dioxa-2-azaspiro[4.7]dodeca-2,8,10-triene-3-carboxamide)