NP-MRD: Showing NP-Card for 2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione (NP0272107)

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Record Information

Version

2.0

Created at

2022-09-08 18:36:55 UTC

Updated at

2022-09-08 18:36:55 UTC

NP-MRD ID

NP0272107

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione

Description

2-Hydroxy-5-{2-[2-hydroxy-8a,10a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-5-yl]ethyl}-8a,10a-dimethyl-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. 2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione is found in Coprinellus radians. Based on a literature review very few articles have been published on 2-hydroxy-5-{2-[2-hydroxy-8a,10a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-5-yl]ethyl}-8a,10a-dimethyl-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082220362D          

 46 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 10 55  1  0
 13 56  1  0
 13 57  1  0
 14 58  1  0
 14 59  1  0
 17 60  1  0
 22 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 26 66  1  0
 26 67  1  0
 26 68  1  0
 28 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
 30 74  1  0
 30 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  0
 33 80  1  0
 34 81  1  0
 34 82  1  0
 39 83  1  0
 39 84  1  0
 40 85  1  0
 40 86  1  0
 42 87  1  0
 42 88  1  0
 42 89  1  0
 43 90  1  0
 43 91  1  0
 44 92  1  0
 44 93  1  0
 46 94  1  0
 46 95  1  0
 46 96  1  0
M  END


  Mrv1652309082220362D          

 46 51  0  0  0  0            999 V2000
   -3.9093   -1.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693    0.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    0.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1521    0.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4589    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2844    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5012    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4614    3.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    2.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    2.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9888    1.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0628    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    1.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    2.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7740    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5159    3.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7155    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3150    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302    3.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1225    4.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    4.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    4.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7498    4.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0250    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2394    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    3.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2445    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8555    1.3871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8081   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4990   -0.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8311   -0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  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  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 15 35  1  0  0  0  0
 35 36  2  0  0  0  0
 12 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 11 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
  4 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272107

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)C6(C)CCC5(C)CCC4=O)C(=O)CCC3(C)CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C40H50O6/c1-21(2)31-35(45)33(43)27-19-25-23(29(41)11-13-37(25,5)15-17-39(27,31)7)9-10-24-26-20-28-34(44)36(46)32(22(3)4)40(28,8)18-16-38(26,6)14-12-30(24)42/h19-22,45-46H,9-18H2,1-8H3

> <INCHI_KEY>
RBXXKGHOPCEZHW-UHFFFAOYSA-N

> <FORMULA>
C40H50O6

> <MOLECULAR_WEIGHT>
626.834

> <EXACT_MASS>
626.36073933

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
71.67014901843865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-{2-[2-hydroxy-8a,10a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-5-yl]ethyl}-8a,10a-dimethyl-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione

> <JCHEM_LOGP>
7.1725858926666675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.957887214488608

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.355827223218036

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5043506524483705

> <JCHEM_POLAR_SURFACE_AREA>
108.73999999999998

> <JCHEM_REFRACTIVITY>
185.01960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7H,8H,9H,10H-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7H,8H,9H,10H-cyclohexa[f]azulene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.297  -1.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.758  -1.910   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.023  -3.264   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.953  -0.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.543   0.826   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -7.040   1.185   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.372   1.826   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.493   3.361   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.059   1.021   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.664   1.674   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.284   0.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.857   2.025   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.531   3.530   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.936   4.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.261   5.505   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.728   5.976   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.701   4.783   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.241   4.800   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.104   3.524   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.579   2.076   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -7.584   3.950   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.799   3.004   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -7.636   5.490   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.911   6.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.296   5.679   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.802   7.888   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.188   6.015   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.336   7.041   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.829   7.512   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.434   8.165   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.054   7.481   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.266   9.006   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.913   8.516   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.447   8.045   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.121   6.540   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.345   6.070   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.323   1.555   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.464   2.589   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.649   0.049   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.508  -0.985   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.042  -0.515   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.479  -1.992   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.932  -1.708   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.471  -1.691   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.418  -0.476   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.039  -1.886   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   45                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   41                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   35                                                  
CONECT   16   15   17   31                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   27                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   23   18   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   16   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   15   36                                                  
CONECT   36   35                                                            
CONECT   37   12   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   11   42   43                                             
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    9    4   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

C₄₀H₅₀O₆

Average Mass

626.8340 Da

Monoisotopic Mass

626.36074 Da

IUPAC Name

2-hydroxy-5-{2-[2-hydroxy-8a,10a-dimethyl-3,6-dioxo-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulen-5-yl]ethyl}-8a,10a-dimethyl-1-(propan-2-yl)-3H,6H,7H,8H,8aH,9H,10H,10aH-cyclohexa[f]azulene-3,6-dione

Traditional Name

2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7H,8H,9H,10H-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7H,8H,9H,10H-cyclohexa[f]azulene-3,6-dione

CAS Registry Number

Not Available

SMILES

CC(C)C1=C(O)C(=O)C2=CC3=C(CCC4=C5C=C6C(=O)C(O)=C(C(C)C)C6(C)CCC5(C)CCC4=O)C(=O)CCC3(C)CCC12C

InChI Identifier

InChI=1S/C40H50O6/c1-21(2)31-35(45)33(43)27-19-25-23(29(41)11-13-37(25,5)15-17-39(27,31)7)9-10-24-26-20-28-34(44)36(46)32(22(3)4)40(28,8)18-16-38(26,6)14-12-30(24)42/h19-22,45-46H,9-18H2,1-8H3

InChI Key

RBXXKGHOPCEZHW-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Coprinellus radians	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Cyclohexenone
Cyclic ketone
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	7.17	ChemAxon
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	185.02 m³·mol⁻¹	ChemAxon
Polarizability	71.67 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162913883

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione (NP0272107)

MOL for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

3D MOL for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

3D SDF for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

3D-SDF for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

PDB for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

3D PDB for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

SMILES for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

INCHI for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

Structure for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)

3D Structure for NP0272107 (2-hydroxy-5-(2-{2-hydroxy-1-isopropyl-8a,10a-dimethyl-3,6-dioxo-7h,8h,9h,10h-cyclohexa[f]azulen-5-yl}ethyl)-1-isopropyl-8a,10a-dimethyl-7h,8h,9h,10h-cyclohexa[f]azulene-3,6-dione)