NP-MRD: Showing NP-Card for Nocarasin A (NP0043932)

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Record Information

Version

1.0

Created at

2021-06-22 17:41:31 UTC

Updated at

2021-06-22 17:41:31 UTC

NP-MRD ID

NP0043932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Nocarasin A

Description

Nocarasin A belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Nocarasin A is found in Nocardia brasiliensis IFM 0667. It was first documented in 2021 (PMID: 34607427). Based on a literature review a significant number of articles have been published on Nocarasin A (PMID: 34588859) (PMID: 34569051) (PMID: 34553697) (PMID: 34552118) (PMID: 34532438) (PMID: 34551550).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043932
     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3840    0.2372    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    0.2316    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.2537    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.6711   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.6980    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.5188   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.5447   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.4629   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.4569   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.6958   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.9193   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0103   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7575   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.6190    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.4422    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    2.2769    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -0.2827    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.0312    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.9346    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006   -0.7135   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423    0.2771    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    1.0942   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    0.8214    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    1.8427    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0108    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.4361   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.1438    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -1.6891    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -1.2423   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.5072   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.9803   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.1365    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.3041   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.1556   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -2.7890   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.8449   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1094   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.4634   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    2.0577    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.8196    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    3.2424    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.3818    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -2.0966    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
M  END


  Mrv1652306222119412D          

 19 19  0  0  0  0            999 V2000
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.8250    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC1=C(O)C=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O2/c1-13(2)5-4-6-14(3)7-9-16-10-8-15(12-18)11-17(16)19/h5,7-8,10-11,18-19H,4,6,9,12H2,1-3H3/b14-7+

> <INCHI_KEY>
IDIFIYHLOYUZKO-VGOFMYFVSA-N

> <FORMULA>
C17H24O2

> <MOLECULAR_WEIGHT>
260.377

> <EXACT_MASS>
260.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
31.57275402348492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
4.290612001333335

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.170645259497647

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.173976490736797

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8255411539137416

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.9002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(hydroxymethyl)phenol

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043932
     RDKit          3D

 43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3840    0.2372    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    0.2316    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.2537    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.6711   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.6980    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.5188   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.5447   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.4629   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.4569   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.6958   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.9193   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0103   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7575   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.6190    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.4422    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    2.2769    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -0.2827    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.0312    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.9346    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006   -0.7135   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423    0.2771    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    1.0942   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    0.8214    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    1.8427    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0108    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.4361   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.1438    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -1.6891    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -1.2423   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.5072   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.9803   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.1365    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.3041   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.1556   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -2.7890   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.8449   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1094   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.4634   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    2.0577    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.8196    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    3.2424    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.3818    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -2.0966    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15                                                            
CONECT   17   10                                                            
CONECT   18    6                                                            
CONECT   19    2                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    NP0043932
HETATM    1  C1  UNL     1      -6.384   0.237   0.353  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.918   0.232   0.562  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.307   1.254   1.437  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.155  -0.671  -0.024  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.680  -0.698   0.170  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.040  -0.519  -1.175  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.512  -0.545  -1.007  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.132   0.463  -0.151  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.179  -1.457  -1.630  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.601  -1.696  -1.639  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.539  -0.919  -0.883  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.363   0.010  -1.539  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.300   0.758  -0.892  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.474   0.619   0.468  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.498   1.442   1.144  1.00  0.00           C  
HETATM   16  O1  UNL     1       6.112   2.277   0.237  1.00  0.00           O  
HETATM   17  C16 UNL     1       3.686  -0.283   1.147  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.742  -1.031   0.478  1.00  0.00           C  
HETATM   19  O2  UNL     1       1.963  -1.935   1.197  1.00  0.00           O  
HETATM   20  H1  UNL     1      -6.701  -0.713  -0.091  1.00  0.00           H  
HETATM   21  H2  UNL     1      -6.842   0.277   1.381  1.00  0.00           H  
HETATM   22  H3  UNL     1      -6.709   1.094  -0.274  1.00  0.00           H  
HETATM   23  H4  UNL     1      -3.852   0.821   2.354  1.00  0.00           H  
HETATM   24  H5  UNL     1      -3.519   1.843   0.903  1.00  0.00           H  
HETATM   25  H6  UNL     1      -5.044   2.011   1.785  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.567  -1.436  -0.675  1.00  0.00           H  
HETATM   27  H8  UNL     1      -2.338   0.144   0.813  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.444  -1.689   0.623  1.00  0.00           H  
HETATM   29  H10 UNL     1      -2.367  -1.242  -1.926  1.00  0.00           H  
HETATM   30  H11 UNL     1      -2.291   0.507  -1.530  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.991   0.980  -0.550  1.00  0.00           H  
HETATM   32  H13 UNL     1       0.207   0.137   0.920  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.652   1.304  -0.062  1.00  0.00           H  
HETATM   34  H15 UNL     1      -0.469  -2.156  -2.252  1.00  0.00           H  
HETATM   35  H16 UNL     1       1.732  -2.789  -1.278  1.00  0.00           H  
HETATM   36  H17 UNL     1       1.982  -1.845  -2.729  1.00  0.00           H  
HETATM   37  H18 UNL     1       3.217   0.109  -2.604  1.00  0.00           H  
HETATM   38  H19 UNL     1       4.913   1.463  -1.440  1.00  0.00           H  
HETATM   39  H20 UNL     1       4.989   2.058   1.915  1.00  0.00           H  
HETATM   40  H21 UNL     1       6.300   0.820   1.603  1.00  0.00           H  
HETATM   41  H22 UNL     1       6.016   3.242   0.511  1.00  0.00           H  
HETATM   42  H23 UNL     1       3.831  -0.382   2.208  1.00  0.00           H  
HETATM   43  H24 UNL     1       2.022  -2.097   2.173  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    4    4
CONECT    3   23   24   25
CONECT    4    5   26
CONECT    5    6   27   28
CONECT    6    7   29   30
CONECT    7    8    9    9
CONECT    8   31   32   33
CONECT    9   10   34
CONECT   10   11   35   36
CONECT   11   12   12   18
CONECT   12   13   37
CONECT   13   14   14   38
CONECT   14   15   17
CONECT   15   16   39   40
CONECT   16   41
CONECT   17   18   18   42
CONECT   18   19
CONECT   19   43
END

NP0043932
     RDKit          3D

43 43  0  0  0  0  0  0  0  0999 V2000
   -6.3840    0.2372    0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9183    0.2316    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3069    1.2537    1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -0.6711   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800   -0.6980    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -0.5188   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5118   -0.5447   -1.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1316    0.4629   -0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -1.4569   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6011   -1.6958   -1.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -0.9193   -0.8833 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    0.0103   -1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004    0.7575   -0.8921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    0.6190    0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4984    1.4422    1.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115    2.2769    0.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6856   -0.2827    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7417   -1.0312    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627   -1.9346    1.1972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7006   -0.7135   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8423    0.2771    1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7086    1.0942   -0.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515    0.8214    2.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    1.8427    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0437    2.0108    1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5672   -1.4361   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.1438    0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -1.6891    0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3667   -1.2423   -1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2906    0.5072   -1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913    0.9803   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2068    0.1365    0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.3041   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -2.1556   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7323   -2.7890   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9818   -1.8449   -2.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2170    0.1094   -2.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9132    1.4634   -1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    2.0577    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.8196    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162    3.2424    0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8307   -0.3818    2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224   -2.0966    2.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  2  0
 18 19  1  0
 18 11  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  5 27  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  8 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
 10 35  1  0
 10 36  1  0
 12 37  1  0
 13 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₂

Average Mass

260.3770 Da

Monoisotopic Mass

260.17763 Da

IUPAC Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(hydroxymethyl)phenol

Traditional Name

2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-(hydroxymethyl)phenol

CAS Registry Number

Not Available

SMILES

CC(C)=CCC\C(C)=C\CC1=C(O)C=C(CO)C=C1

InChI Identifier

InChI=1S/C17H24O2/c1-13(2)5-4-6-14(3)7-9-16-10-8-15(12-18)11-17(16)19/h5,7-8,10-11,18-19H,4,6,9,12H2,1-3H3/b14-7+

InChI Key

IDIFIYHLOYUZKO-VGOFMYFVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, 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
Nocardia brasiliensis IFM 0667	Linigton's dataset	Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, an...

Species Where Detected

Species Name	Source	Reference
Nocardia brasiliensis IFM0667	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Aromatic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Aromatic monoterpenoid
Benzyl alcohol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.36	ALOGPS
logP	4.29	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	82.9 m³·mol⁻¹	ChemAxon
Polarizability	31.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

C00049735

Chemspider ID

7970936

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9795169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jabborova D, Annapurna K, Al-Sadi AM, Alharbi SA, Datta R, Zuan ATK: Biochar and Arbuscular mycorrhizal fungi mediated enhanced drought tolerance in Okra (Abelmoschus esculentus) plant growth, root morphological traits and physiological properties. Saudi J Biol Sci. 2021 Oct;28(10):5490-5499. doi: 10.1016/j.sjbs.2021.08.016. Epub 2021 Aug 11. [PubMed:34588859 ]
Hanks JE, Larsen J, Campbell A: Factors associated with small lungworm infections in heavily infected sheep in southeast South Australia. Aust Vet J. 2021 Sep 26. doi: 10.1111/avj.13123. [PubMed:34569051 ]
Kharshiing G, Chrungoo NK: Wx alleles in rice: relationship with apparent amylose content of starch and a possible role in rice domestication. J Genet. 2021;100. [PubMed:34553697 ]
Zeng YT, Liu WY, Torng PC, Hwu WL, Lee NC, Lin CY, Chien YH: A pilot study shows the positive effects of continuous airway pressure for treating hypernasal speech in children with infantile-onset Pompe disease. Sci Rep. 2021 Sep 22;11(1):18826. doi: 10.1038/s41598-021-97877-1. [PubMed:34552118 ]
Sun G, Zheng X, Xu K, Song Y, Zhang J: Photodissociation Dynamics of Vinoxy Radical via the B(2)A'' State: The H + CH2CO Product Channel. J Phys Chem A. 2021 Oct 4. doi: 10.1021/acs.jpca.1c07099. [PubMed:34607427 ]
Xu W, Liang S, Huang Y, Zhao S, Zhang Y, Li Y: Correlation between thyroid autoantibodies and cardiovascular disease in patients with stages 3-5 chronic kidney disease. Ann Transl Med. 2021 Aug;9(16):1301. doi: 10.21037/atm-21-3280. [PubMed:34532438 ]
Fortenberry RC, Francisco JS: Anharmonic fundamental vibrational frequencies and spectroscopic constants of the potential HSO2 radical astromolecule. J Chem Phys. 2021 Sep 21;155(11):114301. doi: 10.1063/5.0062560. [PubMed:34551550 ]
Williams AE, Hammer NI, Tschumper GS: Relative energetics of CH3CH2O, CH3CHOH, and CH2CH2OH radical products from ethanol dehydrogenation. J Chem Phys. 2021 Sep 21;155(11):114306. doi: 10.1063/5.0062809. [PubMed:34551536 ]
Strzelczyk J, Kalinowski P, Zieniewicz K, Szmigielski C, Byra M, Styczynski G: The Influence of Surgical Weight Reduction on Left Atrial Strain. Obes Surg. 2021 Sep 22. pii: 10.1007/s11695-021-05710-5. doi: 10.1007/s11695-021-05710-5. [PubMed:34550536 ]
Van NTB, Vi OT, Yen NTP, Nhung NT, Cuong NV, Kiet BT, Hoang NV, Hien VB, Thwaites G, Campell J, Choisy M, Carrique-Mas J: Minimum inhibitory concentrations of commercial essential oils against common chicken pathogenic bacteria and their relationship with antibiotic resistance. J Appl Microbiol. 2021 Sep 20. doi: 10.1111/jam.15302. [PubMed:34543506 ]
Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, and Jun'ichi Kobayashi (1999). Masashi Tsuda, Akira Nemoto, Hisayuki Komaki, Yasushi Tanaka, Katsukiyo Yazawa, Yuzuru Mikami, and Jun'ichi Kobayashi. Nocarasins A−C and Brasiliquinone D, New Metabolites from the Actinomycete Nocardiabrasiliensis. J. Nat. Prod. 1999, 62, 12, 1640–1642 DOI: 10.1021/np990265v. J. Nat. Prod..

Showing NP-Card for Nocarasin A (NP0043932)

MOL for NP0043932 (Nocarasin A)

3D MOL for NP0043932 (Nocarasin A)

3D SDF for NP0043932 (Nocarasin A)

3D-SDF for NP0043932 (Nocarasin A)

PDB for NP0043932 (Nocarasin A)

3D PDB for NP0043932 (Nocarasin A)

SMILES for NP0043932 (Nocarasin A)

INCHI for NP0043932 (Nocarasin A)

Structure for NP0043932 (Nocarasin A)

3D Structure for NP0043932 (Nocarasin A)