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Showing NP-Card for Murrayenol (NP0335859)

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Record Information
Version2.0
Created at2024-09-11 03:34:55 UTC
Updated at2024-09-11 03:34:55 UTC
NP-MRD IDNP0335859
Secondary Accession NumbersNone
Natural Product Identification
Common NameMurrayenol
DescriptionMurrayenol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Murrayenol.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335859 (Murrayenol)


  Mrv2104 05262306072D          

 34 39  0  0  0  0            999 V2000
    1.0442    2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 33  1  0  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  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
Download

3D MOL for NP0335859 (Murrayenol)

Download
3D SDF for NP0335859 (Murrayenol)

  Mrv2104 05262306072D          

 34 39  0  0  0  0            999 V2000
    1.0442    2.8812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6602    2.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9201    1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284    0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -0.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1662   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863   -1.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9906   -2.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815   -0.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -2.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -0.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6515    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    3.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -1.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6749   -2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815   -3.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -3.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -3.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 33  1  0  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  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335859

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3

> <INCHI_KEY>
IXMBCIFWOAKVNY-UHFFFAOYNA-N

> <FORMULA>
C30H46O4

> <MOLECULAR_WEIGHT>
470.694

> <EXACT_MASS>
470.339609961

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.46581635410429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}oxolan-2-ol

> <JCHEM_LOGP>
4.815081314666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.76065500597305

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16518764981885

> <JCHEM_PKA_STRONGEST_BASIC>
-1.153263670438757

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
135.3996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-(3,3-dimethyloxiran-2-yl)-3-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}oxolan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335859 (Murrayenol)
Download
PDB for NP0335859 (Murrayenol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0       1.949   5.378   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.099   4.354   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.584   2.894   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.686   1.641   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.600   0.402   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.132  -1.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.044  -2.306   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.148  -3.556   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.682  -3.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.849  -4.621   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.055   2.427   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.055   0.887   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.312  -0.011   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.298  -5.409   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.977  -6.174   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.348  -5.409   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.348  -3.864   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.977  -3.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.977  -1.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.348  -0.802   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.682  -1.549   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.821  -0.011   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.949   5.840   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.409   5.840   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.186   7.388   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.298  -2.344   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.298  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.646  -3.094   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.993  -3.884   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.993  -5.439   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.312  -6.202   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.618  -7.388   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.646  -6.174   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.640  -7.388   0.000  0.00  0.00           C+0
CONECT    1    2   24                                                       
CONECT    2    1    3   24                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7   21                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   17   21                                             
CONECT   10    9                                                            
CONECT   11    3   12                                                       
CONECT   12    5   11   13                                                  
CONECT   13   12                                                            
CONECT   14   15   27   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    9   16   18                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    6    9   20   22                                             
CONECT   22   21                                                            
CONECT   23   24                                                            
CONECT   24    1    2   23   25                                             
CONECT   25   24                                                            
CONECT   26   27                                                            
CONECT   27   14   18   26   28                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   14   30   32   34                                             
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

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3D PDB for NP0335859 (Murrayenol)
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SMILES for NP0335859 (Murrayenol)
CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C
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INCHI for NP0335859 (Murrayenol)
InChI=1/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC30H46O4
Average Mass470.6940 Da
Monoisotopic Mass470.33961 Da
IUPAC Name5-(3,3-dimethyloxiran-2-yl)-3-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}oxolan-2-ol
Traditional Name5-(3,3-dimethyloxiran-2-yl)-3-{7-hydroxy-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,9bH,10H,11H-cyclopenta[a]phenanthren-1-yl}oxolan-2-ol
CAS Registry NumberNot Available
SMILES
CC1(C)OC1C1CC(C(O)O1)C1CCC2(C)C3=CCC4C(C)(C)C(O)C=CC4(C)C3CCC12C
InChI Identifier
InChI=1/C30H46O4/c1-26(2)22-9-8-20-19(28(22,5)13-12-23(26)31)11-15-29(6)18(10-14-30(20,29)7)17-16-21(33-25(17)32)24-27(3,4)34-24/h8,12-13,17-19,21-25,31-32H,9-11,14-16H2,1-7H3
InChI KeyIXMBCIFWOAKVNY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cholesterol-skeleton
    • 

  • Cholestane-skeleton
    • 

  • 3-hydroxy-delta-1-steroid
    • 

  • 3-hydroxy-delta-7-steroid
    • 

  • 3-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Delta-1-steroid
    • 

  • Steroid
    • 

  • Delta-7-steroid
    • 

  • Tetrahydrofuran
    • 

  • Hemiacetal
    • 

  • Secondary alcohol
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organoheterocyclic compound
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.82ChemAxon
pKa (Strongest Acidic)12.17ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area62.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity135.4 m³·mol⁻¹ChemAxon
Polarizability55.47 ųChemAxon
Number of Rings6ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available