NP-MRD: Showing NP-Card for nakijinol b (NP0273092)

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Record Information

Version

2.0

Created at

2022-09-08 20:00:07 UTC

Updated at

2022-09-08 20:00:07 UTC

NP-MRD ID

NP0273092

Secondary Accession Numbers

None

Natural Product Identification

Common Name

nakijinol b

Description

Nakijinol B belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively. nakijinol b is found in Dactylospongia elegans. Based on a literature review very few articles have been published on Nakijinol B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082222002D          

 26 29  0  0  1  0            999 V2000
    3.9384   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9883   -2.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5511   -3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8263   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -1.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0957   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 16 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END

     RDKit          3D

 55 58  0  0  0  0  0  0  0  0999 V2000
   -4.2398   -1.2464   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445   -1.1508   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1141   -2.3539   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933   -2.2128   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204   -0.8181   -1.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.0986   -0.1149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2637    0.1848   -0.3987 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5712    0.5824   -1.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9543    1.1309    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0706    2.2557    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8009    1.6960    1.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0283    2.6057    2.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.9908    0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3937    2.0283   -0.6352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    0.4941    1.1848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639   -0.2608    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.6293    0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3683   -2.3072    1.5087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170   -2.3932    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -3.7763    0.3668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -1.7823   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275   -0.3970   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0342    0.4490   -1.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5007    1.6676   -1.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.6389   -0.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.3586   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6947   -2.2248    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8807   -0.3848    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -3.2379   -0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699   -2.6575    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1565   -2.5178   -2.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0660   -2.8910   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7006   -0.3579   -2.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -0.8844   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7971   -0.8722    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    1.0945   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952    1.2721   -2.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182   -0.2833   -2.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110    1.6061   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3889    0.6142    1.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    3.1145    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6061    2.6588    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.8268    2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632    3.2183    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    2.0797    3.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    3.3291    2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112    2.6124   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0374    2.7844   -0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    1.6048   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -0.0987    2.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7139    1.3400    1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220   -3.3039    1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1024   -4.3291   -0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959   -2.3247   -1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9762    2.5560   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  6
  7  6  1  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  6 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 26  2  0
 26 25  1  0
 25 24  1  0
 24 23  2  0
 23 22  1  0
 22 21  2  0
 21 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 13 11  1  0
 17 16  1  0
  2  7  1  0
 22 26  1  0
 12 44  1  0
 12 45  1  0
 12 46  1  0
 11 43  1  1
 10 41  1  0
 10 42  1  0
  9 39  1  0
  9 40  1  0
  8 36  1  0
  8 37  1  0
  8 38  1  0
  6 35  1  1
  5 33  1  0
  5 34  1  0
  4 31  1  0
  4 32  1  0
  3 29  1  0
  3 30  1  0
  1 27  1  0
  1 28  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 15 50  1  0
 15 51  1  0
 24 55  1  0
 21 54  1  0
 20 53  1  0
 18 52  1  0
M  END


  Mrv1652309082222002D          

 26 29  0  0  1  0            999 V2000
    3.9384   -4.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756   -3.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2001   -3.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6373   -2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2499   -2.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254   -2.1515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9883   -2.8512    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5511   -3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -2.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764   -2.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136   -1.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8263   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381   -1.4231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0957   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -1.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526   -0.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815   -0.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1815    1.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7526    1.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535    1.3068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -0.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    0.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  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  1  0  0  0  0
 16 26  2  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273092

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C2OC=NC2=CC(O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1

> <INCHI_KEY>
VRCMSDQYPBPHCD-YVUMSICPSA-N

> <FORMULA>
C22H29NO3

> <MOLECULAR_WEIGHT>
355.478

> <EXACT_MASS>
355.214743798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08041810523908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-1,3-benzoxazole-5,6-diol

> <JCHEM_LOGP>
5.098228913

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.286411708775061

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.182715056522888

> <JCHEM_PKA_STRONGEST_BASIC>
1.6934380869301409

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
101.79939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
nakijinol B

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       7.352  -7.988   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.168  -6.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.707  -6.736   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.523  -5.430   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.800  -4.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.261  -4.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.445  -5.322   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.629  -6.628   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.906  -5.268   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.183  -3.909   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.999  -2.603   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.276  -1.243   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.538  -2.656   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.645  -1.120   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.872  -1.886   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.872  -0.346   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.205   0.424   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      11.539  -0.346   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      10.205   1.964   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      11.539   2.734   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.872   2.734   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.538   1.964   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       6.073   2.439   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       5.168   1.194   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.073  -0.052   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.538   0.424   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    2    8    9                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14   15                                             
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   26                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   16   22                                                  
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉NO₃

Average Mass

355.4780 Da

Monoisotopic Mass

355.21474 Da

IUPAC Name

7-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-1,3-benzoxazole-5,6-diol

Traditional Name

nakijinol B

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=C2OC=NC2=CC(O)=C1O

InChI Identifier

InChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1

InChI Key

VRCMSDQYPBPHCD-YVUMSICPSA-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, 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

Species Name	Source	Reference
Dactylospongia elegans	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoxazoles. These are organic compounds containing a benzene fused to an oxazole ring Oxazole is five-membered aromatic ring with a nitrogen and an oxygen atoms at the 1- and 3-position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxazoles

Sub Class

Not Available

Direct Parent

Benzoxazoles

Alternative Parents

Substituents

Benzoxazole
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Heteroaromatic compound
Oxazole
Azole
Oxacycle
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzoxazole (CHEBI:70135 )

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	5.1	ChemAxon
pKa (Strongest Acidic)	8.18	ChemAxon
pKa (Strongest Basic)	1.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.49 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	101.8 m³·mol⁻¹	ChemAxon
Polarizability	39.08 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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

26387162

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50994610

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for nakijinol b (NP0273092)

MOL for NP0273092 (nakijinol b)

3D MOL for NP0273092 (nakijinol b)

3D SDF for NP0273092 (nakijinol b)

3D-SDF for NP0273092 (nakijinol b)

PDB for NP0273092 (nakijinol b)

3D PDB for NP0273092 (nakijinol b)

SMILES for NP0273092 (nakijinol b)

INCHI for NP0273092 (nakijinol b)

Structure for NP0273092 (nakijinol b)

3D Structure for NP0273092 (nakijinol b)