NP-MRD: Showing NP-Card for Brasiliamide A (NP0331304)

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Record Information

Version

2.0

Created at

2022-12-22 12:20:26 UTC

Updated at

2024-09-03 04:15:17 UTC

NP-MRD ID

NP0331304

Natural Product DOI

https://doi.org/10.57994/0213

Secondary Accession Numbers

NP0182857

Natural Product Identification

Common Name

Brasiliamide A

Description

JV-379A belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on JV-379A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032223402D          

 32 34  0  0  0  0            999 V2000
   -0.5743   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -3.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701   -2.2044    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
M  END

     RDKit          3D

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.9544   -1.3771   -2.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142   -1.7603   -0.9664 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0806   -1.6627   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8306   -1.1718   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -1.0763    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -0.5567    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398    0.8857    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3103    1.6897    0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    3.0831    0.7558 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    3.8227    1.6372 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    5.2721    1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    3.2463    2.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    1.4972   -0.0785 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1201    1.2378    0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.2376    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0377   -0.0326    0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -0.5076   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0919   -1.4149   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2260   -0.9961   -2.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3063   -1.8625   -2.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2389   -3.1664   -1.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1067   -3.5926   -1.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471   -2.7134   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8904    2.4739   -1.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    3.2005   -1.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    2.7275   -1.7332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -1.4765    1.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -1.9667    2.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1076    5.7833    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    5.6228    2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3749    5.5243    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    3.5757    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7888    0.1823   -2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2651    0.0250   -2.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1964   -1.5410   -2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0810   -3.8271   -1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300   -4.5999   -0.7724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401   -3.0203   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    3.4017   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5956    2.5932   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2783   -1.4111    2.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  5 27  2  0
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 28 29  2  0
 29 30  1  0
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 31 32  1  0
 29  3  1  0
 23 18  1  0
 32 28  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  4 36  1  0
  6 37  1  0
  6 38  1  0
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 11 40  1  0
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 14 44  1  0
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 17 46  1  0
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 25 54  1  0
 25 55  1  0
 27 56  1  0
 31 57  1  0
 31 58  1  0
M  END


  Mrv1652309032223402D          

 32 34  0  0  0  0            999 V2000
   -0.5743   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -1.3184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4618    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6993    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9368    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5243    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6632   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2507   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027   -3.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4701   -2.2044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  9 10  2  0  0  0  0
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 15 17  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  2  0  0  0  0
 27 28  1  0  0  0  0
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  3 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C\C(=C\N=C(C)O)N(CC(=O)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-

> <INCHI_KEY>
HATJVFBKNDNVNS-MOSHPQCFSA-N

> <FORMULA>
C24H26N2O6

> <MOLECULAR_WEIGHT>
438.48

> <EXACT_MASS>
438.179086565

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
45.66165622586775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-[N-(2-oxo-3-phenylpropyl)acetamido]prop-1-en-1-yl]ethanimidic acid

> <JCHEM_LOGP>
1.7122263336774173

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880309999928468

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835549672770241

> <JCHEM_PKA_STRONGEST_BASIC>
5.650860249510033

> <JCHEM_POLAR_SURFACE_AREA>
97.66000000000001

> <JCHEM_REFRACTIVITY>
118.57800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-[N-(2-oxo-3-phenylpropyl)acetamido]prop-1-en-1-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.072  -7.796   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.842  -6.462   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.072  -5.128   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.842  -3.795   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.072  -2.461   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.842  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.382  -1.127   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.152  -2.461   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -5.692  -2.461   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -6.462  -3.795   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.002  -3.795   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.692  -5.128   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -4.152   0.206   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.692   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.462   1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -5.692   2.874   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.772   2.874   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.312   2.874   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -11.082   4.207   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.312   5.541   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.772   5.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   4.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.382   1.540   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.152   2.874   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.842   1.540   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.468  -2.461   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.238  -3.795   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.468  -5.128   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.498  -6.273   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.905  -5.646   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.744  -4.115   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   29                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27    5   28                                                       
CONECT   28   27   29   32                                                  
CONECT   29   28    3   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₂₆N₂O₆

Average Mass

438.4800 Da

Monoisotopic Mass

438.17909 Da

IUPAC Name

N-[(1Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-[N-(2-oxo-3-phenylpropyl)acetamido]prop-1-en-1-yl]ethanimidic acid

Traditional Name

N-[(1Z)-3-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-[N-(2-oxo-3-phenylpropyl)acetamido]prop-1-en-1-yl]ethanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C\C(=C\N=C(C)O)N(CC(=O)CC2=CC=CC=C2)C(C)=O)=CC2=C1OCO2

InChI Identifier

InChI=1S/C24H26N2O6/c1-16(27)25-13-20(9-19-11-22(30-3)24-23(12-19)31-15-32-24)26(17(2)28)14-21(29)10-18-7-5-4-6-8-18/h4-8,11-13H,9-10,14-15H2,1-3H3,(H,25,27)/b20-13-

InChI Key

HATJVFBKNDNVNS-MOSHPQCFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)	z.khalil@uq.edu.au	Not Available	Not Available	2022-12-22	View Spectrum

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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Anisole
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.71	ChemAxon
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	5.65	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	97.66 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	118.58 m³·mol⁻¹	ChemAxon
Polarizability	45.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29814093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56773901

PDB ID

Not Available

ChEBI ID

181530

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Brasiliamide A (NP0331304)

MOL for NP0331304 (Brasiliamide A)

3D MOL for NP0331304 (Brasiliamide A)

3D SDF for NP0331304 (Brasiliamide A)

3D-SDF for NP0331304 (Brasiliamide A)

PDB for NP0331304 (Brasiliamide A)

3D PDB for NP0331304 (Brasiliamide A)

SMILES for NP0331304 (Brasiliamide A)

INCHI for NP0331304 (Brasiliamide A)

Structure for NP0331304 (Brasiliamide A)

3D Structure for NP0331304 (Brasiliamide A)