NP-MRD: Showing NP-Card for 2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione (NP0190390)

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Record Information

Version

1.0

Created at

2022-09-04 07:03:09 UTC

Updated at

2022-09-04 07:03:09 UTC

NP-MRD ID

NP0190390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

Description

Popolohuanone A 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. It was first documented in 2022 (PMID: 36068077). Based on a literature review a significant number of articles have been published on popolohuanone A (PMID: 36068076) (PMID: 36068075) (PMID: 36068074) (PMID: 36068073).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042209032D          

 46 51  0  0  1  0            999 V2000
    8.3548   -7.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -6.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -5.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -6.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9571   -7.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5702   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -7.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -7.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6032   -7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -6.7313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7588   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8398   -5.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -4.4055    0.0000 O   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  1  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  2  0  0  0  0
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 23 24  2  0  0  0  0
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 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 36 43  1  0  0  0  0
 30 43  1  0  0  0  0
 28 44  2  0  0  0  0
 23 44  1  0  0  0  0
 21 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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    7.6757    0.2072    1.3407 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9340    1.1355    2.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    0.6770    2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0986    1.0472    0.6883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427    0.4137   -0.3688 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3955    0.3527   -0.1315 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9997   -0.9225   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    1.5386   -0.5657 C   0  0  0  0  0  0  0  0  0  0  0  0
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 32 83  1  6
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 37 91  1  0
 37 92  1  0
 37 93  1  0
 43102  1  6
 42100  1  0
 42101  1  0
 41 98  1  0
 41 99  1  0
 40 96  1  0
 40 97  1  0
 39 94  1  0
 39 95  1  0
 31 80  1  0
 31 81  1  0
 31 82  1  0
 29 78  1  0
 29 79  1  0
 44103  1  0
 22 74  1  0
 20 73  1  0
 17 72  1  0
 15 70  1  0
 15 71  1  0
 14 67  1  0
 14 68  1  0
 14 69  1  0
 11 63  1  6
 12 64  1  0
 12 65  1  0
 12 66  1  0
 10 61  1  0
 10 62  1  0
  9 59  1  0
  9 60  1  0
  8 56  1  0
  8 57  1  0
  8 58  1  0
  6 55  1  6
  5 53  1  0
  5 54  1  0
  4 51  1  0
  4 52  1  0
  3 49  1  0
  3 50  1  0
  1 47  1  0
  1 48  1  0
 24 75  1  0
 25 76  1  0
 27 77  1  0
M  END


  Mrv1652309042209032D          

 46 51  0  0  1  0            999 V2000
    8.3548   -7.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7417   -6.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9132   -5.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3001   -5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5155   -5.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3440   -6.4763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9571   -7.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5702   -7.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7855   -7.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0009   -8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3878   -7.5382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6032   -7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5593   -6.7313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7588   -6.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4647   -5.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9344   -6.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1219   -6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5916   -6.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -5.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   -4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -4.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2754   -3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -4.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9327   -4.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505   -3.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620   -3.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -3.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  1  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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9933   -3.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -4.4055    0.0000 O   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  1  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  6  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 36 43  1  0  0  0  0
 30 43  1  0  0  0  0
 28 44  2  0  0  0  0
 23 44  1  0  0  0  0
 21 45  1  0  0  0  0
 16 45  1  0  0  0  0
 45 46  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0190390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1CC[C@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=CC(NC2=CC(=O)C=C(C[C@]3(C)[C@@H](C)CC[C@]4(C)[C@H]3CCCC4=C)C2=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h15-16,21-23,28-29,36-37,43,45H,1-2,9-14,17-20,24-25H2,3-8H3/t28-,29-,36+,37+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
NBPZGPLJHHQVRR-AQQSNAICSA-N

> <FORMULA>
C42H57NO3

> <MOLECULAR_WEIGHT>
623.922

> <EXACT_MASS>
623.433844699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
74.54138463606394

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-6-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
10.289310105333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.1090779713473

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.281990776139121

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6912621772724377

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
192.5125

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-6-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      15.596 -13.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.451 -12.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.771 -11.137   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.627 -10.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.162 -10.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.842 -12.089   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.987 -13.120   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.131 -14.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.666 -14.626   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.202 -15.102   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.057 -14.071   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.593 -14.547   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.377 -12.565   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.883 -12.192   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.851 -11.118   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.334 -10.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.344 -12.030   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.828 -11.763   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.838 -12.942   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.301 -10.316   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.291  -9.136   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       5.764  -7.689   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.247  -7.421   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.258  -8.601   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.741  -8.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.214  -6.887   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.302  -6.619   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.204  -5.707   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.677  -4.260   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.657  -4.260   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.721  -5.974   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       7.807  -9.403   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       8.797  -8.224   0.000  0.00  0.00           O+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   45                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   45                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   44                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   44                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32   43                                             
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   43                                             
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   36   30                                                  
CONECT   44   28   23                                                       
CONECT   45   21   16   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₅₇NO₃

Average Mass

623.9220 Da

Monoisotopic Mass

623.43384 Da

IUPAC Name

2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-6-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-decahydronaphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

Traditional Name

2-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-6-[(3-{[(1R,2S,4aR,8aS)-1,2,4a-trimethyl-5-methylidene-hexahydro-2H-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CC[C@]2(C)[C@@H](CCCC2=C)[C@]1(C)CC1=CC(NC2=CC(=O)C=C(C[C@]3(C)[C@@H](C)CC[C@]4(C)[C@H]3CCCC4=C)C2=O)=CC=C1O

InChI Identifier

InChI=1S/C42H57NO3/c1-26-11-9-13-36-39(26,5)19-17-28(3)41(36,7)24-30-21-32(15-16-35(30)45)43-34-23-33(44)22-31(38(34)46)25-42(8)29(4)18-20-40(6)27(2)12-10-14-37(40)42/h15-16,21-23,28-29,36-37,43,45H,1-2,9-14,17-20,24-25H2,3-8H3/t28-,29-,36+,37+,39-,40-,41+,42+/m0/s1

InChI Key

NBPZGPLJHHQVRR-AQQSNAICSA-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

Not Available

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
Aminophenol
P-benzoquinone
Quinone
Aniline or substituted anilines
P-aminophenol
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Cyclic ketone
Ketone
Enamine
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	10.29	ChemAxon
pKa (Strongest Acidic)	10.28	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	192.51 m³·mol⁻¹	ChemAxon
Polarizability	74.54 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24671311

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46886871

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kazawa K, Kubo T, Akishita M, Ishii S: Long-term impact of the COVID-19 pandemic on facility- and home-dwelling people with dementia: Perspectives from professionals involved in dementia care. Geriatr Gerontol Int. 2022 Sep 6. doi: 10.1111/ggi.14465. [PubMed:36068077 ]
Arthur JD, Alamaw ED, Jampachairsri K, Sharp P, Nagamine CM, Huss MK, Pacharinsak C: Efficacy of 3 Buprenorphine Formulations for the Attenuation of Hypersensitivity after Plantar Incision in Immunodeficient NSG Mice. J Am Assoc Lab Anim Sci. 2022 Sep 6. doi: 10.30802/AALAS-JAALAS-22-000058. [PubMed:36068076 ]
Zhu N, Liu J, Ma T, Zhang Y, Lin Y: Fully digital versus conventional workflow for horizontal ridge augmentation with intraoral block bone: A randomized controlled clinical trial. Clin Implant Dent Relat Res. 2022 Sep 6. doi: 10.1111/cid.13129. [PubMed:36068075 ]
Gerstle EE, O'Connor K, Keenan KG, Slavens BA, Cobb SC: The Effect of Age and Fall History on Lower Extremity Neuromuscular Function During Descent of a Single Transition Step. J Aging Phys Act. 2022 Sep 5:1-8. doi: 10.1123/japa.2021-0521. [PubMed:36068074 ]
Chipperfield SR, Bissell P: "I Hear the Music and My Spirits Lift!" Pleasure and Ballroom Dancing for Community-Dwelling Older Adults. J Aging Phys Act. 2022 Sep 5:1-13. doi: 10.1123/japa.2021-0332. [PubMed:36068073 ]
LOTUS database [Link]

Showing NP-Card for 2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione (NP0190390)

MOL for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

3D MOL for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

3D SDF for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

3D-SDF for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

PDB for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

3D PDB for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

SMILES for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

INCHI for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

Structure for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)

3D Structure for NP0190390 (2-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-6-[(3-{[(1r,2s,4ar,8as)-1,2,4a-trimethyl-5-methylidene-hexahydro-2h-naphthalen-1-yl]methyl}-4-hydroxyphenyl)amino]cyclohexa-2,5-diene-1,4-dione)