NP-MRD: Showing NP-Card for (-)-Nordysidenin (NP0073636)

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Record Information

Version

2.0

Created at

2022-04-28 18:51:54 UTC

Updated at

2022-04-28 18:51:55 UTC

NP-MRD ID

NP0073636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Nordysidenin

Description

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-{[(3S)-4,4,4-trichloro-1-hydroxy-3-methylbutylidene]amino}pentanimidic acid belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms. (-)-Nordysidenin is found in Lyngbya majuscula. Based on a literature review very few articles have been published on (2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-{[(3S)-4,4,4-trichloro-1-hydroxy-3-methylbutylidene]amino}pentanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220512D          

 28 28  0  0  1  0            999 V2000
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8779   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -4.6019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5923   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -5.4269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -5.4269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -6.2519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -3.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0200   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.1894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -4.1894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  1  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  6  0  0  0
M  END

     RDKit          3D

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.5762   -3.4135    3.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566   -3.4432    1.6157 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0246   -2.0401    1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754   -1.4720    1.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -2.1068    1.4608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -0.1944    0.4781 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0972    0.4348    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3066    1.7218    1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8485    2.6159    1.3914 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2497    3.8641    2.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303    2.0837    2.4470 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9128    1.6722    3.9323 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689    0.6904    1.8240 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    3.3487    2.8742 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    0.5992   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7345    0.2977   -1.8555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    1.0730   -1.5673 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5786    1.2185   -2.9979 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9776    2.6222   -3.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.3251   -3.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -0.4473   -4.5210 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8348   -1.1534   -4.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8681   -1.0583   -3.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329    0.0547   -2.7193 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -3.9169    1.5059 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0116   -3.9615   -0.1930 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -2.9255    2.4573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -5.6061    2.1081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -2.4431    3.5164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704   -3.6032    3.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300   -4.2032    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -4.0783    0.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292   -1.4000    1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.1109   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042    0.4088    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.2932    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.2628    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    1.4532    2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3914    2.9434    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8974    4.7218    1.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7825    4.0366    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    3.6868    3.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668    1.3292   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    0.9468   -3.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1151    3.3083   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612    2.5655   -4.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898    2.9968   -2.6190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -1.8237   -5.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8370   -1.5873   -3.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  2 25  1  0
 25 26  1  6
 25 27  1  0
 25 28  1  0
  7 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  9 11  1  0
 11 12  1  1
 11 13  1  0
 11 14  1  0
 24 20  1  0
 10 40  1  0
 10 41  1  0
 10 42  1  0
  9 39  1  6
  8 37  1  0
  8 38  1  0
  7 36  1  1
  6 35  1  0
  3 33  1  0
  3 34  1  0
  2 32  1  6
  1 29  1  0
  1 30  1  0
  1 31  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 19 46  1  0
 19 47  1  0
 22 48  1  0
 23 49  1  0
M  END


  Mrv1652304282220512D          

 28 28  0  0  1  0            999 V2000
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8779   -3.3644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8779   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -4.6019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5923   -5.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -5.4269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4173   -5.4269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -6.2519    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.9519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -4.1894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -3.3644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0200   -4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -5.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8450   -4.1894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -4.1894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3055   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3068   -3.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.9519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357   -3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4894   -3.0288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -3.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6289   -4.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8220   -4.1848    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  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  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  1  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](C[C@H](NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@H](C)C1=NC=CS1)C(Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H21Cl6N3O2S/c1-8(15(17,18)19)6-11(25-12(26)7-9(2)16(20,21)22)13(27)24-10(3)14-23-4-5-28-14/h4-5,8-11H,6-7H2,1-3H3,(H,24,27)(H,25,26)/t8-,9-,10+,11-/m0/s1

> <INCHI_KEY>
JXAGQUPIAAXRDS-MMWGEVLESA-N

> <FORMULA>
C16H21Cl6N3O2S

> <MOLECULAR_WEIGHT>
532.12

> <EXACT_MASS>
528.9485643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
48.12287037191753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
4.163007311666667

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.85577633755492

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232021597894581

> <JCHEM_PKA_STRONGEST_BASIC>
2.128458768940037

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
118.47659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.572  -3.970   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.239  -6.280   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.239  -7.820   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.572  -8.590   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.572 -10.130   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       7.032 -10.130   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0      10.112 -10.130   0.000  0.00  0.00          Cl+0
HETATM    9 Cl   UNK     0       8.572 -11.670   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       9.906  -7.820   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.905  -5.510   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.571  -6.280   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.571  -7.820   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.238  -5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.904  -6.280   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.904  -7.820   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       1.904  -9.360   0.000  0.00  0.00          Cl+0
HETATM   18 Cl   UNK     0       3.444  -7.820   0.000  0.00  0.00          Cl+0
HETATM   19 Cl   UNK     0       0.364  -7.820   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       0.570  -5.510   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0       9.906  -6.280   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      11.240  -5.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.573  -6.280   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      13.980  -5.654   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      15.011  -6.798   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.241  -8.132   0.000  0.00  0.00           C+0
HETATM   27  S   UNK     0      12.734  -7.812   0.000  0.00  0.00           S+0
HETATM   28  C   UNK     0      11.240  -3.970   0.000  0.00  0.00           C+0
CONECT    1    2    3   21                                                  
CONECT    2    1                                                            
CONECT    3    1    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    5                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   15                                                            
CONECT   21    1   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24   27                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   23                                                       
CONECT   28   22                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
(2S,4S)-5,5,5-Trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-{[(3S)-4,4,4-trichloro-1-hydroxy-3-methylbutylidene]amino}pentanimidate	Generator

Chemical Formula

C₁₆H₂₁Cl₆N₃O₂S

Average Mass

532.1200 Da

Monoisotopic Mass

528.94856 Da

IUPAC Name

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

Traditional Name

(2S,4S)-5,5,5-trichloro-4-methyl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-2-[(3S)-4,4,4-trichloro-3-methylbutanamido]pentanamide

CAS Registry Number

Not Available

SMILES

C[C@@H](C[C@H](NC(=O)C[C@H](C)C(Cl)(Cl)Cl)C(=O)N[C@H](C)C1=NC=CS1)C(Cl)(Cl)Cl

InChI Identifier

InChI=1S/C16H21Cl6N3O2S/c1-8(15(17,18)19)6-11(25-12(26)7-9(2)16(20,21)22)13(27)24-10(3)14-23-4-5-28-14/h4-5,8-11H,6-7H2,1-3H3,(H,24,27)(H,25,26)/t8-,9-,10+,11-/m0/s1

InChI Key

JXAGQUPIAAXRDS-MMWGEVLESA-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
Lyngbya majuscula	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazoles. These are heterocyclic compounds containing a five-member aromatic ring made up of one sulfur atom, one nitrogen, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Thiazoles

Direct Parent

Thiazoles

Alternative Parents

Substituents

Heteroaromatic compound
Thiazole
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.59	ALOGPS
logP	4.16	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	2.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.09 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.48 m³·mol⁻¹	ChemAxon
Polarizability	48.12 Å³	ChemAxon
Number of Rings	1	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

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

15482064

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Nordysidenin (NP0073636)

MOL for NP0073636 ((-)-Nordysidenin)

3D MOL for NP0073636 ((-)-Nordysidenin)

3D SDF for NP0073636 ((-)-Nordysidenin)

3D-SDF for NP0073636 ((-)-Nordysidenin)

PDB for NP0073636 ((-)-Nordysidenin)

3D PDB for NP0073636 ((-)-Nordysidenin)

SMILES for NP0073636 ((-)-Nordysidenin)

INCHI for NP0073636 ((-)-Nordysidenin)

Structure for NP0073636 ((-)-Nordysidenin)

3D Structure for NP0073636 ((-)-Nordysidenin)