NP-MRD: Showing NP-Card for Purpuramine I (NP0080853)

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Record Information

Version

1.0

Created at

2022-04-29 01:50:20 UTC

Updated at

2022-04-29 01:50:21 UTC

NP-MRD ID

NP0080853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Purpuramine I

Description

Purpureamine I belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Purpuramine I is found in Pseudoceratina purpurea and Suberea sp.. It was first documented in 2021 (PMID: 35479343). Based on a literature review a significant number of articles have been published on purpureamine I (PMID: 35458646) (PMID: 35336356) (PMID: 35247209) (PMID: 35245815).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292203502D          

 32 33  0  0  0  0            999 V2000
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END

     RDKit          3D

 58 59  0  0  0  0  0  0  0  0999 V2000
    8.5898   -3.1406    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183   -1.6758    1.2939 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -1.2005    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5748    0.3207    0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    0.7222   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1892    0.2787    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.4932   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900   -0.4210   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1925   -2.0161   -1.4654 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9931   -0.2228   -1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9060   -1.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0745    1.1246   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991    0.5043   -0.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    0.6642   -0.9720 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9495    1.9204   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1745    2.9249   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953    2.1866   -1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3254    1.1898   -1.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7854    0.4142   -0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5133   -0.9102   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9566   -1.6338    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6807   -0.9897    1.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1290   -1.6745    2.7103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8507   -3.0715    2.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9666    0.3406    1.4792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9729    1.2710    2.8026 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.5171    1.0443    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6582    3.4449   -1.6489 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9360    3.7745   -2.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074    1.8377   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    1.6243    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9709    2.9385    1.3841 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.6975   -3.5608    0.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -3.5369    2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6010   -3.4385    1.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7572   -1.3024    2.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590   -1.5015    1.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6274   -1.6626   -0.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4508    0.6321   -0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6277    0.7897    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    1.8426   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4360    0.2955   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9469   -2.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378    0.5579   -2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    2.1829   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7439   -0.5942   -0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    0.9382    0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361   -0.1940   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9798    0.4314   -2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2457    1.6413   -2.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9469   -1.4508   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7140   -2.6777    0.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7662   -3.2568    2.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1320   -3.5384    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4613   -3.5116    3.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629    2.0947    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0962    4.0780   -2.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460    2.7199    0.0537 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  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
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 12 13  1  0
 13 14  1  0
 14 15  1  0
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 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  2  0
 17 28  2  0
 28 29  1  0
 11 30  1  0
 30 31  2  0
 31 32  1  0
 31  7  1  0
 27 19  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
 10 43  1  0
 12 44  1  0
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 13 46  1  0
 13 47  1  0
 14 48  1  0
 18 49  1  0
 18 50  1  0
 20 51  1  0
 21 52  1  0
 24 53  1  0
 24 54  1  0
 24 55  1  0
 27 56  1  0
 29 57  1  0
 30 58  1  0
M  END


  Mrv1652304292203502D          

 32 33  0  0  0  0            999 V2000
    0.0000   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -12.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -13.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -16.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -17.3250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -16.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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  2  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0080853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNCCCOC1=C(Br)C=C(CCNC(=O)C(\CC2=CC=C(OC)C(Br)=C2)=N\O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C22H26Br3N3O4/c1-26-7-3-9-32-21-17(24)11-15(12-18(21)25)6-8-27-22(29)19(28-30)13-14-4-5-20(31-2)16(23)10-14/h4-5,10-12,26,30H,3,6-9,13H2,1-2H3,(H,27,29)/b28-19+

> <INCHI_KEY>
QNWJAZMBGXECMI-TURZUDJPSA-N

> <FORMULA>
C22H26Br3N3O4

> <MOLECULAR_WEIGHT>
636.179

> <EXACT_MASS>
632.947345

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
54.54459859260795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)propanamide

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
3.7990181184801557

> <ALOGPS_LOGS>
-6.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.373086042485244

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.165296797557295

> <JCHEM_PKA_STRONGEST_BASIC>
10.103321021802659

> <JCHEM_POLAR_SURFACE_AREA>
92.18

> <JCHEM_REFRACTIVITY>
136.0044

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.30e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  N   UNK     0       0.000 -18.480   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335 -18.480   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       6.668 -19.250   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   12 Br   UNK     0       5.335 -21.560   0.000  0.00  0.00          Br+0
HETATM   13  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      12.003 -23.870   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.669 -26.180   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337 -26.180   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      14.670 -25.410   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      13.337 -27.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.670 -28.490   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -27.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.338 -28.490   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.338 -30.030   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670 -30.030   0.000  0.00  0.00           C+0
HETATM   28 Br   UNK     0      16.004 -32.340   0.000  0.00  0.00          Br+0
HETATM   29  O   UNK     0      18.672 -30.800   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      18.672 -32.340   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0       8.002 -16.940   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13    9   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29                                                            
CONECT   31    7                                                            
CONECT   32    1                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₆Br₃N₃O₄

Average Mass

636.1790 Da

Monoisotopic Mass

632.94734 Da

IUPAC Name

(2E)-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)propanamide

Traditional Name

(2E)-3-(3-bromo-4-methoxyphenyl)-N-(2-{3,5-dibromo-4-[3-(methylamino)propoxy]phenyl}ethyl)-2-(N-hydroxyimino)propanamide

CAS Registry Number

Not Available

SMILES

CNCCCOC1=C(Br)C=C(CCNC(=O)C(\CC2=CC=C(OC)C(Br)=C2)=N\O)C=C1Br

InChI Identifier

InChI=1S/C22H26Br3N3O4/c1-26-7-3-9-32-21-17(24)11-15(12-18(21)25)6-8-27-22(29)19(28-30)13-14-4-5-20(31-2)16(23)10-14/h4-5,10-12,26,30H,3,6-9,13H2,1-2H3,(H,27,29)/b28-19+

InChI Key

QNWJAZMBGXECMI-TURZUDJPSA-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
Pseudoceratina purpurea	LOTUS Database	35616633
Suberea sp.	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Ketoxime
Secondary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Secondary amine
Oxime
Ether
Secondary aliphatic amine
Carboxylic acid derivative
Organooxygen compound
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organohalogen compound
Organobromide
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.42	ALOGPS
logP	3.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	6.17	ChemAxon
pKa (Strongest Basic)	10.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	92.18 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	136 m³·mol⁻¹	ChemAxon
Polarizability	54.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00046335

Chemspider ID

9939372

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11764681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ping J, Ma G, Ma Z: Crystallization Behavior of Isotactic Polybutene Blended with Polyethylene. Molecules. 2022 Apr 11;27(8). pii: molecules27082448. doi: 10.3390/molecules27082448. [PubMed:35458646 ]
Greco F, Arnieri E: Dual-Frequency Linear-to-Circular Polarization Converter for Ka-Band Applications. Sensors (Basel). 2022 Mar 11;22(6). pii: s22062187. doi: 10.3390/s22062187. [PubMed:35336356 ]
Kessing ML, Mik-Meyer N: Negotiating mental illness across the lay-professional divide: Role play in peer work consultations. Sociol Health Illn. 2022 Apr;44(4-5):815-829. doi: 10.1111/1467-9566.13456. Epub 2022 Mar 5. [PubMed:35247209 ]
Kumar A, Wiedemann C, Bellstedt P, Ramachandran R, Ohlenschlager O: NMR of intrinsically disordered proteins: A note on the application of (15)N-(13)C(alpha) het-TOCSY mixing for (13)C(alpha) magnetisation transfers. J Magn Reson. 2022 Apr;337:107166. doi: 10.1016/j.jmr.2022.107166. Epub 2022 Mar 1. [PubMed:35245815 ]
He Y, Nie W, Xue Y, Hu Q: Mechanistic insight into B(C6F5)3 catalyzed imine reduction with PhSiH3 under stoichiometric water conditions. RSC Adv. 2021 Jun 14;11(34):20961-20969. doi: 10.1039/d1ra02399c. eCollection 2021 Jun 9. [PubMed:35479343 ]

Showing NP-Card for Purpuramine I (NP0080853)

MOL for NP0080853 (Purpuramine I)

3D MOL for NP0080853 (Purpuramine I)

3D SDF for NP0080853 (Purpuramine I)

3D-SDF for NP0080853 (Purpuramine I)

PDB for NP0080853 (Purpuramine I)

3D PDB for NP0080853 (Purpuramine I)

SMILES for NP0080853 (Purpuramine I)

INCHI for NP0080853 (Purpuramine I)

Structure for NP0080853 (Purpuramine I)

3D Structure for NP0080853 (Purpuramine I)