NP-MRD: Showing NP-Card for Ecteinamine B (NP0331430)

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Record Information

Version

2.0

Created at

2023-01-10 17:42:47 UTC

Updated at

2023-01-10 18:09:36 UTC

NP-MRD ID

NP0331430

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ecteinamine B

Description

Ecteinamine B belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. Based on a literature review very few articles have been published on Ecteinamine B.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652301102318422D          

 46 50  0  0  1  0            999 V2000
   -4.1048    1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.5763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3195   -0.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -0.3169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4755    0.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2825    0.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9854    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    2.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6883    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    2.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3022    3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    2.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4063    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8964    0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.9888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -1.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.9118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3080    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    2.2172    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7291    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    3.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8577   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
  5 17  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 22 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv1652301102318422D          

 46 50  0  0  1  0            999 V2000
   -4.1048    1.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1479    0.5763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3195   -0.2307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -0.3169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4755    0.4367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2825    0.6083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5374    1.3929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9854    2.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2403    2.7906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6883    3.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0473    2.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3022    3.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5993    2.3490    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4063    2.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3444    1.5644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8964    0.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8624    0.9888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5524   -1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1399   -1.7459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3774   -1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7899   -0.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3943    0.9118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3080    1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755    2.2172    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7291    1.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    3.0377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    0.4269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8131   -0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    0.2775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8577   -0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    0.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -0.3356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  6  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
  5 17  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  2  0  0  0  0
 22 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331430

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(N[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)S1)C(=O)OC)[C@H](C[S@](C)=O)N(C)C[C@@]1(C)COC(=N1)C1=CC2=CC=CC=C2C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C30H41N3O10S2/c1-15-22(35)23(36)24(37)28(42-15)43-29-21(27(38)40-4)31-26(44-29)19(12-45(5)39)33(3)13-30(2)14-41-25(32-30)18-10-16-8-6-7-9-17(16)11-20(18)34/h6-11,15,19,21-24,26,28-29,31,34-37H,12-14H2,1-5H3/t15-,19-,21+,22-,23+,24+,26-,28-,29+,30-,45-/m0/s1

> <INCHI_KEY>
SZQUONCIRUDCAJ-CUZHURJOSA-N

> <FORMULA>
C30H41N3O10S2

> <MOLECULAR_WEIGHT>
667.79

> <EXACT_MASS>
667.22333688

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
67.10994329040082

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2S,4R,5R)-2-[(1S)-1-({[(4S)-2-(3-hydroxynaphthalen-2-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate

> <JCHEM_LOGP>
0.949544731333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.226167618913355

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.14329387444391

> <JCHEM_PKA_STRONGEST_BASIC>
5.976391688927318

> <JCHEM_POLAR_SURFACE_AREA>
179.60999999999999

> <JCHEM_REFRACTIVITY>
168.00099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,4R,5R)-2-[(1S)-1-({[(4S)-2-(3-hydroxynaphthalen-2-yl)-4-methyl-5H-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-23         0                                  
HETATM    1  H   UNK     0      -7.662   2.614   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0      -7.743   1.076   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.063  -0.431   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -9.595  -0.592   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.221   0.815   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.727   1.135   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0     -12.203   2.600   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -11.173   3.744   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -11.649   5.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.618   6.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.155   5.529   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.631   6.994   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.185   4.385   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -15.692   4.705   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -13.710   2.920   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -14.740   1.776   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -9.076   1.846   0.000  0.00  0.00           S+0
HETATM   18  C   UNK     0     -10.365  -1.925   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -9.595  -3.259   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -11.905  -1.925   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0     -12.675  -0.592   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.336   1.702   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.175   3.234   0.000  0.00  0.00           C+0
HETATM   24  S   UNK     0      -7.421   4.139   0.000  0.00  0.00           S+0
HETATM   25  C   UNK     0      -8.828   3.512   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -7.260   5.670   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -5.090   0.797   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.251  -0.735   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.683   1.423   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.437   0.518   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.468  -0.626   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.667   1.852   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.161   1.532   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      -1.407  -0.626   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17   22                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6   17                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    7   16                                                  
CONECT   16   15                                                            
CONECT   17    5    2                                                       
CONECT   18    4   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20                                                            
CONECT   22    2   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31   32   35                                             
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34   30                                                       
CONECT   36   34   37   45                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   36   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₁N₃O₁₀S₂

Average Mass

667.7900 Da

Monoisotopic Mass

667.22334 Da

IUPAC Name

methyl (2S,4R,5R)-2-[(1S)-1-({[(4S)-2-(3-hydroxynaphthalen-2-yl)-4-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate

Traditional Name

methyl (2S,4R,5R)-2-[(1S)-1-({[(4S)-2-(3-hydroxynaphthalen-2-yl)-4-methyl-5H-1,3-oxazol-4-yl]methyl}(methyl)amino)-2-[(S)-methanesulfinyl]ethyl]-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-1,3-thiazolidine-4-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(N[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)S1)C(=O)OC)[C@H](C[S@](C)=O)N(C)C[C@@]1(C)COC(=N1)C1=CC2=CC=CC=C2C=C1O

InChI Identifier

InChI=1S/C30H41N3O10S2/c1-15-22(35)23(36)24(37)28(42-15)43-29-21(27(38)40-4)31-26(44-29)19(12-45(5)39)33(3)13-30(2)14-41-25(32-30)18-10-16-8-6-7-9-17(16)11-20(18)34/h6-11,15,19,21-24,26,28-29,31,34-37H,12-14H2,1-5H3/t15-,19-,21+,22-,23+,24+,26-,28-,29+,30-,45-/m0/s1

InChI Key

SZQUONCIRUDCAJ-CUZHURJOSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
Not Available	(NA, 600 MHz, Methanol, simulated)	bbell9@wisc.edu	Not Available	Not Available	2023-01-10	View Spectrum

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Cysteine or derivatives
2-naphthol
Naphthalene
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Methyl ester
Thiazolidine
Oxazoline
Monothioacetal
Tertiary aliphatic amine
Tertiary amine
Sulfoxide
Secondary alcohol
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Hemithioaminal
Secondary amine
Monocarboxylic acid or derivatives
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
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	0.95	ChemAxon
pKa (Strongest Acidic)	10.14	ChemAxon
pKa (Strongest Basic)	5.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	179.61 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	168 m³·mol⁻¹	ChemAxon
Polarizability	67.11 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Ecteinamine B (NP0331430)

MOL for NP0331430 (Ecteinamine B)

3D MOL for NP0331430 (Ecteinamine B)

3D SDF for NP0331430 (Ecteinamine B)

3D-SDF for NP0331430 (Ecteinamine B)

PDB for NP0331430 (Ecteinamine B)

3D PDB for NP0331430 (Ecteinamine B)

SMILES for NP0331430 (Ecteinamine B)

INCHI for NP0331430 (Ecteinamine B)

Structure for NP0331430 (Ecteinamine B)

3D Structure for NP0331430 (Ecteinamine B)