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Showing NP-Card for beta-Citraurin epoxide (NP0334983)

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Record Information
Version2.0
Created at2024-09-10 23:21:43 UTC
Updated at2024-09-10 23:21:43 UTC
NP-MRD IDNP0334983
Secondary Accession NumbersNone
Natural Product Identification
Common Namebeta-Citraurin epoxide
DescriptionBeta-Citraurin epoxide 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 beta-Citraurin epoxide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334983 (beta-Citraurin epoxide)


  Mrv2104 05262301532D          

 33 34  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    7.2552    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  2  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  2  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
Download

3D MOL for NP0334983 (beta-Citraurin epoxide)

Download
3D SDF for NP0334983 (beta-Citraurin epoxide)

  Mrv2104 05262301532D          

 33 34  0  0  0  0            999 V2000
   -1.0461    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389   -0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.1105    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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    7.2552    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    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    8.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  2  0  0  0  0
 23  1  1  0  0  0  0
 23 12  2  0  0  0  0
 23 14  1  0  0  0  0
 24  2  1  0  0  0  0
 24 13  2  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  0  0  0  0
 25 16  2  0  0  0  0
 25 18  1  0  0  0  0
 26  4  1  0  0  0  0
 26 17  2  0  0  0  0
 26 22  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 20  1  0  0  0  0
 29  7  1  0  0  0  0
 29 21  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 22  2  0  0  0  0
 32 27  1  0  0  0  0
 33 29  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334983

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+

> <INCHI_KEY>
TUSQPOXZYYVVMH-STNACPSUNA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.647

> <EXACT_MASS>
448.297745148

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
55.679059557924376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_LOGP>
5.670215918333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
147.1365

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14Z,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0334983 (beta-Citraurin epoxide)
Download
PDB for NP0334983 (beta-Citraurin epoxide)
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  C   UNK     0      -1.953   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897   8.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -3.795   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.897  13.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.486  -0.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.056  -1.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.897   4.414   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413   4.207   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   5.541   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.413  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.357  10.876   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.357   2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.413   6.875   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.357   0.206   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.413   9.542   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.357  -2.461   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.413  12.209   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -1.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.897   0.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.413  14.877   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.413   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.357   8.208   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.897  -2.461   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.357  13.543   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.357  16.211   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   12                                                       
CONECT    9    8   13                                                       
CONECT   10   14   16                                                       
CONECT   11   15   17                                                       
CONECT   12    8   23                                                       
CONECT   13    9   24                                                       
CONECT   14   10   23                                                       
CONECT   15   11   24                                                       
CONECT   16   10   25                                                       
CONECT   17   11   26                                                       
CONECT   18   19   25                                                       
CONECT   19   18   30                                                       
CONECT   20   27   28                                                       
CONECT   21   27   29                                                       
CONECT   22   26   31                                                       
CONECT   23    1   12   14                                                  
CONECT   24    2   13   15                                                  
CONECT   25    3   16   18                                                  
CONECT   26    4   17   22                                                  
CONECT   27   20   21   32                                                  
CONECT   28    5    6   20   30                                             
CONECT   29    7   21   30   33                                             
CONECT   30   19   28   29   33                                             
CONECT   31   22                                                            
CONECT   32   27                                                            
CONECT   33   29   30                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

Download
3D PDB for NP0334983 (beta-Citraurin epoxide)
Download
SMILES for NP0334983 (beta-Citraurin epoxide)
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C
Download
INCHI for NP0334983 (beta-Citraurin epoxide)
InChI=1/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+
Download
View in JSmol
Synonyms
ValueSource
b-Citraurin epoxideGenerator
Β-citraurin epoxideGenerator
Chemical FormulaC30H40O3
Average Mass448.6470 Da
Monoisotopic Mass448.29775 Da
IUPAC Name(2E,4E,6E,8E,10E,12E,14Z,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
Traditional Name(2E,4E,6E,8E,10E,12E,14Z,16E)-17-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal
CAS Registry NumberNot Available
SMILES
C\C(C=O)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CC(O)CC2(C)C
InChI Identifier
InChI=1/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16-,26-17+
InChI KeyTUSQPOXZYYVVMH-STNACPSUNA-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
    • 

  • Oxepane
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Cyclic alcohol
    • 

  • Enal
    • 

  • Secondary alcohol
    • 

  • Dialkyl ether
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Alcohol
    • 

  • Organic oxide
    • 

  • Aldehyde
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP5.67ChemAxon
pKa (Strongest Acidic)15.14ChemAxon
pKa (Strongest Basic)-2.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity147.14 m³·mol⁻¹ChemAxon
Polarizability55.68 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
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 References