NP-MRD: Showing NP-Card for 5-epi-Nakijiquinone S (NP0043815)

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Record Information

Version

1.0

Created at

2021-06-22 17:18:59 UTC

Updated at

2021-06-22 17:18:59 UTC

NP-MRD ID

NP0043815

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-epi-Nakijiquinone S

Description

3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain. 5-epi-Nakijiquinone S is found in Dactylospongia metachromia. It was first documented in 2014 (PMID: 24479418). Based on a literature review very few articles have been published on 3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione.

Structure

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


  Mrv1652306222119192D          

 35 38  0  0  1  0            999 V2000
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -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
   -0.7145   -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   -0.4125    0.0000 C   0  0  1  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
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 27 33  1  0  0  0  0
 23 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END

NP0043815
     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306222119192D          

 35 38  0  0  1  0            999 V2000
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 23 34  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0043815

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC2=CC=C(O)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H37NO4/c1-18-6-5-7-25-28(18,3)14-12-19(2)29(25,4)17-22-26(33)23(16-24(32)27(22)34)30-15-13-20-8-10-21(31)11-9-20/h6,8-11,16,19,25,30-31,34H,5,7,12-15,17H2,1-4H3/t19-,25+,28-,29+/m0/s1

> <INCHI_KEY>
UVYIMIFWRIPFRV-BJYPFNDOSA-N

> <FORMULA>
C29H37NO4

> <MOLECULAR_WEIGHT>
463.618

> <EXACT_MASS>
463.272258675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
53.05569208663036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
5.701456511333334

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.250049481977989

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.134141345351346

> <JCHEM_PKA_STRONGEST_BASIC>
-5.04517202486887

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
138.24709999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

NP0043815
     RDKit          3D

 71 74  0  0  0  0  0  0  0  0999 V2000
   -5.7464   -2.3132   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.0516   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -0.0810   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    1.2200   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    1.4677   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    0.5464   -0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2123   -0.8596   -0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2488   -1.9208   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.1139    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -0.9445    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.2104    1.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4377    1.2058    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8352    0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998    2.3769    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.7113   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    0.8889   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.0616   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    3.1409   -1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    2.2912   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    3.4094   -0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.2741    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.1027    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.8955    0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.8333    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -0.9756   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.9066   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    0.3034   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7168    0.3525   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -0.7990   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8545   -0.7297   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -1.9969   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -2.0304   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.1328   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.2921    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311   -3.1924   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -2.2331   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -2.4092   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442   -0.2337   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    1.9932   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693    1.2735    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    1.4358    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    2.5121   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    0.7610   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.8849   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -2.8878   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.0786   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -2.1910    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -0.5394    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -1.9157    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.9361    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.1074    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.5253    2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.9470    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.5344    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    2.6311    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.7303    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.8349   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    1.4752   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.2448   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    4.0429   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.4461    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.7197    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.6457    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.1051    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -2.0159   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.2853   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.1986   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.2846   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412   -0.8114   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726   -2.9017    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -3.0191   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
  7  2  1  0
 33 16  1  0
 13  6  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  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  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.390  -4.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.944  -4.440   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.760  -5.746   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.300  -5.692   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.022  -4.332   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.116  -6.998   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.655  -6.944   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.393  -8.358   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.854  -8.411   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.131  -9.771   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       0.591  -9.825   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.131 -11.185   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.671 -11.238   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.394 -12.598   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.933 -12.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.749 -11.346   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.288 -11.400   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.026  -9.986   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.487  -9.932   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.037  -7.105   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.498  -7.159   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8   14                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2    9   10                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12    2   15   16                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   34                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   23   17   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

COMPND    NP0043815
HETATM    1  C1  UNL     1      -5.746  -2.313  -2.065  1.00  0.00           C  
HETATM    2  C2  UNL     1      -5.446  -1.052  -1.331  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.332  -0.081  -1.385  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.181   1.220  -0.716  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.795   1.468  -0.166  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.754   0.546  -0.679  1.00  0.00           C  
HETATM    7  C7  UNL     1      -4.212  -0.860  -0.562  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.249  -1.921  -1.026  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.425  -1.114   0.927  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.171  -0.945   1.699  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.305   0.210   1.351  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.438   1.206   2.539  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.442   0.835   0.044  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.500   2.377   0.275  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.353   0.711  -0.980  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.030   0.889  -0.634  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.630   2.062  -0.895  1.00  0.00           C  
HETATM   18  O1  UNL     1      -0.029   3.141  -1.492  1.00  0.00           O  
HETATM   19  C18 UNL     1       2.033   2.291  -0.577  1.00  0.00           C  
HETATM   20  O2  UNL     1       2.595   3.409  -0.822  1.00  0.00           O  
HETATM   21  C19 UNL     1       2.854   1.274   0.027  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.300   0.103   0.290  1.00  0.00           C  
HETATM   23  N1  UNL     1       3.109  -0.896   0.884  1.00  0.00           N  
HETATM   24  C21 UNL     1       4.548  -0.833   0.940  1.00  0.00           C  
HETATM   25  C22 UNL     1       5.175  -0.976  -0.429  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.655  -0.907  -0.356  1.00  0.00           C  
HETATM   27  C24 UNL     1       7.339   0.303  -0.475  1.00  0.00           C  
HETATM   28  C25 UNL     1       8.717   0.352  -0.406  1.00  0.00           C  
HETATM   29  C26 UNL     1       9.470  -0.799  -0.215  1.00  0.00           C  
HETATM   30  O3  UNL     1      10.855  -0.730  -0.148  1.00  0.00           O  
HETATM   31  C27 UNL     1       8.806  -1.997  -0.096  1.00  0.00           C  
HETATM   32  C28 UNL     1       7.414  -2.030  -0.169  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.875  -0.133  -0.029  1.00  0.00           C  
HETATM   34  O4  UNL     1       0.485  -1.292   0.265  1.00  0.00           O  
HETATM   35  H1  UNL     1      -5.831  -3.192  -1.425  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.668  -2.233  -2.655  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.915  -2.409  -2.825  1.00  0.00           H  
HETATM   38  H4  UNL     1      -7.244  -0.234  -1.959  1.00  0.00           H  
HETATM   39  H5  UNL     1      -6.487   1.993  -1.465  1.00  0.00           H  
HETATM   40  H6  UNL     1      -6.969   1.273   0.073  1.00  0.00           H  
HETATM   41  H7  UNL     1      -4.913   1.436   0.935  1.00  0.00           H  
HETATM   42  H8  UNL     1      -4.543   2.512  -0.520  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.600   0.761  -1.776  1.00  0.00           H  
HETATM   44  H10 UNL     1      -3.050  -1.885  -2.124  1.00  0.00           H  
HETATM   45  H11 UNL     1      -3.839  -2.888  -0.930  1.00  0.00           H  
HETATM   46  H12 UNL     1      -2.379  -2.079  -0.393  1.00  0.00           H  
HETATM   47  H13 UNL     1      -4.759  -2.191   0.981  1.00  0.00           H  
HETATM   48  H14 UNL     1      -5.291  -0.539   1.320  1.00  0.00           H  
HETATM   49  H15 UNL     1      -2.595  -1.916   1.615  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.466  -0.936   2.780  1.00  0.00           H  
HETATM   51  H17 UNL     1      -1.257  -0.107   1.498  1.00  0.00           H  
HETATM   52  H18 UNL     1      -3.451   1.525   2.716  1.00  0.00           H  
HETATM   53  H19 UNL     1      -1.644   1.947   2.545  1.00  0.00           H  
HETATM   54  H20 UNL     1      -2.191   0.534   3.426  1.00  0.00           H  
HETATM   55  H21 UNL     1      -3.257   2.631   1.010  1.00  0.00           H  
HETATM   56  H22 UNL     1      -1.534   2.730   0.700  1.00  0.00           H  
HETATM   57  H23 UNL     1      -2.598   2.835  -0.723  1.00  0.00           H  
HETATM   58  H24 UNL     1      -1.647   1.475  -1.786  1.00  0.00           H  
HETATM   59  H25 UNL     1      -1.424  -0.245  -1.562  1.00  0.00           H  
HETATM   60  H26 UNL     1       0.101   4.043  -1.055  1.00  0.00           H  
HETATM   61  H27 UNL     1       3.900   1.446   0.266  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.635  -1.720   1.303  1.00  0.00           H  
HETATM   63  H29 UNL     1       4.955  -1.646   1.596  1.00  0.00           H  
HETATM   64  H30 UNL     1       4.937   0.105   1.383  1.00  0.00           H  
HETATM   65  H31 UNL     1       4.935  -2.016  -0.785  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.753  -0.285  -1.160  1.00  0.00           H  
HETATM   67  H33 UNL     1       6.770   1.199  -0.623  1.00  0.00           H  
HETATM   68  H34 UNL     1       9.270   1.285  -0.496  1.00  0.00           H  
HETATM   69  H35 UNL     1      11.441  -0.811  -0.963  1.00  0.00           H  
HETATM   70  H36 UNL     1       9.373  -2.902   0.052  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.973  -3.019  -0.065  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    3    7
CONECT    3    4   38
CONECT    4    5   39   40
CONECT    5    6   41   42
CONECT    6    7   13   43
CONECT    7    8    9
CONECT    8   44   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   13   51
CONECT   12   52   53   54
CONECT   13   14   15
CONECT   14   55   56   57
CONECT   15   16   58   59
CONECT   16   17   17   33
CONECT   17   18   19
CONECT   18   60
CONECT   19   20   20   21
CONECT   21   22   22   61
CONECT   22   23   33
CONECT   23   24   62
CONECT   24   25   63   64
CONECT   25   26   65   66
CONECT   26   27   27   32
CONECT   27   28   67
CONECT   28   29   29   68
CONECT   29   30   31
CONECT   30   69
CONECT   31   32   32   70
CONECT   32   71
CONECT   33   34   34
END

NP0043815
     RDKit          3D

71 74  0  0  0  0  0  0  0  0999 V2000
   -5.7464   -2.3132   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4464   -1.0516   -1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3321   -0.0810   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1807    1.2200   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7949    1.4677   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7543    0.5464   -0.6792 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2123   -0.8596   -0.5620 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2488   -1.9208   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248   -1.1139    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1711   -0.9445    1.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    0.2104    1.3509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4377    1.2058    2.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.8352    0.0436 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4998    2.3769    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3534    0.7113   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    0.8889   -0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6302    2.0616   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    3.1409   -1.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    2.2912   -0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5946    3.4094   -0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.2741    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.1027    0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -0.8955    0.8838 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -0.8333    0.9396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1753   -0.9756   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6554   -0.9066   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3389    0.3034   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7168    0.3525   -0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -0.7990   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8545   -0.7297   -0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8056   -1.9969   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4139   -2.0304   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -0.1328   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -1.2921    0.2651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8311   -3.1924   -1.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6684   -2.2331   -2.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151   -2.4092   -2.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2442   -0.2337   -1.9588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4873    1.9932   -1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9693    1.2735    0.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9126    1.4358    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433    2.5121   -0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6001    0.7610   -1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497   -1.8849   -2.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8395   -2.8878   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3793   -2.0786   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -2.1910    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2907   -0.5394    1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5946   -1.9157    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656   -0.9361    2.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569   -0.1074    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.5253    2.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6437    1.9470    2.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910    0.5344    3.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2571    2.6311    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343    2.7303    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    2.8349   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    1.4752   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4240   -0.2448   -1.5617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006    4.0429   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8997    1.4461    0.2661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352   -1.7197    1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9546   -1.6457    1.5963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9371    0.1051    1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9351   -2.0159   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.2853   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.1986   -0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2705    1.2846   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4412   -0.8114   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3726   -2.9017    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730   -3.0191   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  1
 13 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 22 33  1  0
 33 34  2  0
  7  2  1  0
 33 16  1  0
 13  6  1  0
 32 26  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  6
  8 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  6
 12 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 15 59  1  0
 18 60  1  0
 21 61  1  0
 23 62  1  0
 24 63  1  0
 24 64  1  0
 25 65  1  0
 25 66  1  0
 27 67  1  0
 28 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₉H₃₇NO₄

Average Mass

463.6180 Da

Monoisotopic Mass

463.27226 Da

IUPAC Name

3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione

Traditional Name

3-{[(1R,2S,4aR,8aS)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl}-2-hydroxy-5-{[2-(4-hydroxyphenyl)ethyl]amino}cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC=C(C)[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC2=CC=C(O)C=C2)C1=O

InChI Identifier

InChI=1S/C29H37NO4/c1-18-6-5-7-25-28(18,3)14-12-19(2)29(25,4)17-22-26(33)23(16-24(32)27(22)34)30-15-13-20-8-10-21(31)11-9-20/h6,8-11,16,19,25,30-31,34H,5,7,12-15,17H2,1-4H3/t19-,25+,28-,29+/m0/s1

InChI Key

UVYIMIFWRIPFRV-BJYPFNDOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 75 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
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, 100 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, 500 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

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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 metachromia	Linigton's dataset	24479418

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Phenethylamine
P-benzoquinone
Quinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Vinylogous acid
Ketone
Cyclic ketone
Enol
Enamine
Secondary aliphatic amine
Secondary amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	5.37	ALOGPS
logP	5.7	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	6.13	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.25 m³·mol⁻¹	ChemAxon
Polarizability	53.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

30900746

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

Daletos G, de Voogd NJ, Muller WE, Wray V, Lin W, Feger D, Kubbutat M, Aly AH, Proksch P: Cytotoxic and protein kinase inhibiting nakijiquinones and nakijiquinols from the sponge Dactylospongia metachromia. J Nat Prod. 2014 Feb 28;77(2):218-26. doi: 10.1021/np400633m. Epub 2014 Jan 30. [PubMed:24479418 ]

Showing NP-Card for 5-epi-Nakijiquinone S (NP0043815)

MOL for NP0043815 (5-epi-Nakijiquinone S)

3D MOL for NP0043815 (5-epi-Nakijiquinone S)

3D SDF for NP0043815 (5-epi-Nakijiquinone S)

3D-SDF for NP0043815 (5-epi-Nakijiquinone S)

PDB for NP0043815 (5-epi-Nakijiquinone S)

3D PDB for NP0043815 (5-epi-Nakijiquinone S)

SMILES for NP0043815 (5-epi-Nakijiquinone S)

INCHI for NP0043815 (5-epi-Nakijiquinone S)

Structure for NP0043815 (5-epi-Nakijiquinone S)

3D Structure for NP0043815 (5-epi-Nakijiquinone S)