NP-MRD: Showing NP-Card for subereamolline B (NP0034044)

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Record Information

Version

2.0

Created at

2021-06-20 17:53:18 UTC

Updated at

2021-06-30 00:04:10 UTC

NP-MRD ID

NP0034044

Secondary Accession Numbers

None

Natural Product Identification

Common Name

subereamolline B

Provided By

JEOL Database JEOL Logo

Description

Subereamollines B belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms. subereamolline B is found in Suberea mollis. subereamolline B was first documented in 2008 (Abou-Shoer, M. I., et al.). Based on a literature review a small amount of articles have been published on subereamollines B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202119533D          

 54 55  0  0  0  0            999 V2000
   -1.4690    3.9064    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.9148    1.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1220    3.2219    2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    2.4710    3.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.6103    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.8144    4.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.2343    5.0720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2623    1.0071    5.9024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7970   -0.2100    5.0946 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9046   -0.8272    4.2329 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3686   -1.8876    3.2752 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5563   -1.3173    2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.0921    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.2937    1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.3432    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.1627   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.1927   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.7122   -0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7704   -0.0214   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.6617   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.5597    0.5927 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.7692   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1914    1.1646   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.0407   -2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2572   -0.9849   -2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.4326    2.9860    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
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 27 18  1  0  0  0  0
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  4  5  2  0  0  0  0
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  7 37  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
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    2.6492    2.2343    5.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3686   -1.8876    3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.3173    2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202119533D          

 54 55  0  0  0  0            999 V2000
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    3.4287   -0.0614    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -1.2874    4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.6437    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.4017    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.3218    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0409    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.5137   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776    1.9889   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    0.6080   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.0103   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.3850   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.6904   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.4612    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
  4  5  2  0  0  0  0
 15 13  1  0  0  0  0
  4  3  1  0  0  0  0
 13 12  1  0  0  0  0
 17 16  1  0  0  0  0
 12 11  1  0  0  0  0
 16 15  2  0  0  0  0
 11 10  1  0  0  0  0
 15 29  1  0  0  0  0
 20 21  1  0  0  0  0
 18 29  1  0  0  0  0
 22 23  1  0  0  0  0
 25 27  1  0  0  0  0
 23 24  1  0  0  0  0
  2  1  1  0  0  0  0
 25 26  1  0  0  0  0
 18 17  1  6  0  0  0
 27 28  1  0  0  0  0
  6  4  1  0  0  0  0
 13 14  2  0  0  0  0
  3  2  1  0  0  0  0
 10  9  1  0  0  0  0
  9  8  1  0  0  0  0
 25 22  2  0  0  0  0
  8  7  1  0  0  0  0
  7  6  1  0  0  0  0
  6 35  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 27 51  1  6  0  0  0
 19 47  1  0  0  0  0
 12 46  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 28 52  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034044

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C(Br)=C(OC([H])([H])[H])C(Br)=C([H])[C@]11ON=C(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H25Br2N3O6/c1-3-28-17(26)22-8-6-4-5-7-21-16(25)12-10-18(29-23-12)9-11(19)14(27-2)13(20)15(18)24/h9,15,24H,3-8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-,18+/m0/s1

> <INCHI_KEY>
DLIYKUMFXPCPLX-MAUKXSAKSA-N

> <FORMULA>
C18H25Br2N3O6

> <MOLECULAR_WEIGHT>
539.221

> <EXACT_MASS>
537.011012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.27561016507484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-(5-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}pentyl)carbamate

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.3092724643333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.325241887910629

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.381535218757733

> <JCHEM_PKA_STRONGEST_BASIC>
0.02061725787304669

> <JCHEM_POLAR_SURFACE_AREA>
118.48000000000002

> <JCHEM_REFRACTIVITY>
114.93209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-(5-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}pentyl)carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4690    3.9064    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.9148    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.2219    2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    2.4710    3.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.6103    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.8144    4.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.2343    5.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.0071    5.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2100    5.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.8272    4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.8876    3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.3173    2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.0921    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.2937    1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.3432    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.1627   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.1927   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.7122   -0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7704   -0.0214   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.6617   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.5597    0.5927 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.7692   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    1.7272   -2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.1646   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.0407   -2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.2018   -4.7506 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.9849   -2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8934   -2.2708   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -1.9666   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.8595    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    4.9300    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.7022    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.9860    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    1.9026    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.5367    4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    3.0140    5.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    2.0049    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.2875    6.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.7163    6.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.0613    4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.9743    5.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.0614    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -1.2874    4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.6437    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.4017    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.3218    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0409    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.5137   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776    1.9889   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    0.6080   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.0103   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.3850   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.6904   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.4612    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
  4  5  2  0
 15 13  1  0
  4  3  1  0
 13 12  1  0
 17 16  1  0
 12 11  1  0
 16 15  2  0
 11 10  1  0
 15 29  1  0
 20 21  1  0
 18 29  1  0
 22 23  1  0
 25 27  1  0
 23 24  1  0
  2  1  1  0
 25 26  1  0
 18 17  1  6
 27 28  1  0
  6  4  1  0
 13 14  2  0
  3  2  1  0
 10  9  1  0
  9  8  1  0
 25 22  2  0
  8  7  1  0
  7  6  1  0
  6 35  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 53  1  0
 29 54  1  0
 27 51  1  6
 19 47  1  0
 12 46  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 52  1  0
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  7 36  1  0
  7 37  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -1.469   3.906   1.062  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.374   2.915   1.402  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.122   3.222   2.712  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.183   2.471   3.092  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.726   1.610   2.416  0.00  0.00           O+0
HETATM    6  N   UNK     0       1.533   2.814   4.362  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.649   2.234   5.072  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.262   1.007   5.902  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.797  -0.210   5.095  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.905  -0.827   4.233  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.369  -1.888   3.275  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.556  -1.317   2.224  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.732  -2.092   1.448  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.547  -3.294   1.567  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.010  -1.343   0.370  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.327  -0.163  -0.039  0.00  0.00           N+0
HETATM   17  O   UNK     0      -0.611   0.193  -1.041  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.744  -0.712  -0.954  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.770  -0.021  -0.081  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.813   0.662  -0.584  0.00  0.00           C+0
HETATM   21 Br   UNK     0      -4.968   1.560   0.593  0.00  0.00          Br+0
HETATM   22  C   UNK     0      -4.007   0.769  -2.030  0.00  0.00           C+0
HETATM   23  O   UNK     0      -4.907   1.727  -2.462  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.191   1.165  -2.739  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.258   0.041  -2.883  0.00  0.00           C+0
HETATM   26 Br   UNK     0      -3.344   0.202  -4.751  0.00  0.00          Br+0
HETATM   27  C   UNK     0      -2.257  -0.985  -2.397  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.893  -2.271  -2.476  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.169  -1.967  -0.306  0.00  0.00           C+0
HETATM   30  H   UNK     0      -2.275   3.860   1.801  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.081   4.930   1.079  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.885   3.702   0.071  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.433   2.986   0.664  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.788   1.903   1.410  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.972   3.537   4.792  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.024   3.014   5.744  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.451   2.005   4.364  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.457   1.288   6.593  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.120   0.716   6.521  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.929   0.061   4.485  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.441  -0.974   5.798  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.429  -0.061   3.653  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.649  -1.287   4.894  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.785  -2.644   3.812  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.204  -2.402   2.787  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.646  -0.322   1.994  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.604  -0.041   0.993  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.158   0.514  -3.617  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.878   1.989  -2.954  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.585   0.608  -1.882  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.387  -1.010  -3.066  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.185  -2.385  -3.400  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.780  -2.690  -1.030  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.849  -2.461   0.392  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    4    2                                                       
CONECT    4    5    3    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   35                                                  
CONECT    7    8    6   36   37                                             
CONECT    8    9    7   38   39                                             
CONECT    9   10    8   40   41                                             
CONECT   10   11    9   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   13   11   46                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   29                                                  
CONECT   16   17   15                                                       
CONECT   17   16   18                                                       
CONECT   18   27   19   29   17                                             
CONECT   19   18   20   47                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20                                                            
CONECT   22   20   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   48   49   50                                             
CONECT   25   27   26   22                                                  
CONECT   26   25                                                            
CONECT   27   18   25   28   51                                             
CONECT   28   27   52                                                       
CONECT   29   15   18   53   54                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   19                                                            
CONECT   48   24                                                            
CONECT   49   24                                                            
CONECT   50   24                                                            
CONECT   51   27                                                            
CONECT   52   28                                                            
CONECT   53   29                                                            
CONECT   54   29                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  110    0
END

RDKit          3D

54 55  0  0  0  0  0  0  0  0999 V2000
   -1.4690    3.9064    1.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    2.9148    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220    3.2219    2.7116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1830    2.4710    3.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.6103    2.4156 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5332    2.8144    4.3619 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.2343    5.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2623    1.0071    5.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.2100    5.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.8272    4.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686   -1.8876    3.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5563   -1.3173    2.2240 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7319   -2.0921    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -3.2937    1.5675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.3432    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3270   -0.1627   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6106    0.1927   -1.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435   -0.7122   -0.9537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7704   -0.0214   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8134    0.6617   -0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9685    1.5597    0.5927 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0071    0.7692   -2.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9069    1.7272   -2.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    1.1646   -2.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577    0.0407   -2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3439    0.2018   -4.7506 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2572   -0.9849   -2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8934   -2.2708   -2.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1685   -1.9666   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    3.8595    1.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    4.9300    1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8852    3.7022    0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.9860    0.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882    1.9026    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9723    3.5367    4.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0243    3.0140    5.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507    2.0049    4.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4572    1.2875    6.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    0.7163    6.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.0613    4.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411   -0.9743    5.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.0614    3.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -1.2874    4.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7850   -2.6437    3.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -2.4017    2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.3218    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6036   -0.0409    0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1584    0.5137   -3.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8776    1.9889   -2.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    0.6080   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3870   -1.0103   -3.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1847   -2.3850   -3.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804   -2.6904   -1.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8485   -2.4612    0.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
 27 18  1  0
 18 19  1  0
 19 20  2  0
 20 22  1  0
  4  5  2  0
 15 13  1  0
  4  3  1  0
 13 12  1  0
 17 16  1  0
 12 11  1  0
 16 15  2  0
 11 10  1  0
 15 29  1  0
 20 21  1  0
 18 29  1  0
 22 23  1  0
 25 27  1  0
 23 24  1  0
  2  1  1  0
 25 26  1  0
 18 17  1  6
 27 28  1  0
  6  4  1  0
 13 14  2  0
  3  2  1  0
 10  9  1  0
  9  8  1  0
 25 22  2  0
  8  7  1  0
  7  6  1  0
  6 35  1  0
  2 33  1  0
  2 34  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 53  1  0
 29 54  1  0
 27 51  1  6
 19 47  1  0
 12 46  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 28 52  1  0
  9 40  1  0
  9 41  1  0
  8 38  1  0
  8 39  1  0
  7 36  1  0
  7 37  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅Br₂N₃O₆

Average Mass

539.2210 Da

Monoisotopic Mass

537.01101 Da

IUPAC Name

ethyl N-(5-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}pentyl)carbamate

Traditional Name

ethyl N-(5-{[(5S,10R)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl]formamido}pentyl)carbamate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C(Br)=C(OC([H])([H])[H])C(Br)=C([H])[C@]11ON=C(C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)OC([H])([H])C([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C18H25Br2N3O6/c1-3-28-17(26)22-8-6-4-5-7-21-16(25)12-10-18(29-23-12)9-11(19)14(27-2)13(20)15(18)24/h9,15,24H,3-8,10H2,1-2H3,(H,21,25)(H,22,26)/t15-,18+/m0/s1

InChI Key

DLIYKUMFXPCPLX-MAUKXSAKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberea mollis	JEOL database	Abou-Shoer, M. I., et al, J. Nat. Prod. 71, 1464 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Isoxazolines

Direct Parent

Isoxazolines

Alternative Parents

Substituents

Isoxazoline
Carbamic acid ester
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Vinyl halide
Vinyl bromide
Oxacycle
Carboxylic acid derivative
Azacycle
Bromoalkene
Haloalkene
Organic oxide
Organonitrogen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Alcohol
Organooxygen compound
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.41	ALOGPS
logP	1.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	0.021	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.48 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.93 m³·mol⁻¹	ChemAxon
Polarizability	46.28 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24710810

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25016146

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Abou-Shoer, M. I., et al. (2008). Abou-Shoer, M. I., et al, J. Nat. Prod. 71, 1464 (2008). J. Nat. Prod..

Showing NP-Card for subereamolline B (NP0034044)

MOL for NP0034044 (subereamolline B)

3D MOL for NP0034044 (subereamolline B)

3D SDF for NP0034044 (subereamolline B)

3D-SDF for NP0034044 (subereamolline B)

PDB for NP0034044 (subereamolline B)

3D PDB for NP0034044 (subereamolline B)

SMILES for NP0034044 (subereamolline B)

INCHI for NP0034044 (subereamolline B)

Structure for NP0034044 (subereamolline B)

3D Structure for NP0034044 (subereamolline B)