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Showing NP-Card for alpha,gamma-Onoceradienedione (NP0337532)

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Record Information
Version2.0
Created at2024-09-11 11:16:10 UTC
Updated at2024-09-11 11:16:11 UTC
NP-MRD IDNP0337532
Secondary Accession NumbersNone
Natural Product Identification
Common Namealpha,gamma-Onoceradienedione
DescriptionAlpha,gamma-Onoceradienedione is also known as α,γ-onoceradienedione. Based on a literature review very few articles have been published on alpha,gamma-Onoceradienedione.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337532 (alpha,gamma-Onoceradienedione)


  Mrv2104 05262313482D          

 32 35  0  0  0  0            999 V2000
    2.8579    3.3000    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
    0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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    4.5375    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
    1.4289    2.4750    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
    1.4289    4.9500    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    2.1434    3.7125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    0.7145    3.7125    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  2  0  0  0  0
 19  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END
Download

3D MOL for NP0337532 (alpha,gamma-Onoceradienedione)

Download
3D SDF for NP0337532 (alpha,gamma-Onoceradienedione)

  Mrv2104 05262313482D          

 32 35  0  0  0  0            999 V2000
    2.8579    3.3000    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
    0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0421   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027   -1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    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    4.5375    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
    1.4289    2.4750    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
    1.4289    4.9500    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
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    2.1434    3.7125    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
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    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
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9500    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
    0.7145    3.7125    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
   -1.4289    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  2  0  0  0  0
 19  9  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  2  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  1  0  0  0  0
 23 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27  3  1  0  0  0  0
 27  4  1  0  0  0  0
 27 23  1  0  0  0  0
 27 25  1  0  0  0  0
 28  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29  7  1  0  0  0  0
 29 17  1  0  0  0  0
 29 21  1  0  0  0  0
 29 23  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 31 25  2  0  0  0  0
 32 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337532

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C

> <INCHI_IDENTIFIER>
InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3

> <INCHI_KEY>
AVJMTAKTBATOTJ-UHFFFAOYNA-N

> <FORMULA>
C30H46O2

> <MOLECULAR_WEIGHT>
438.696

> <EXACT_MASS>
438.349780721

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
52.28699521903798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one

> <JCHEM_LOGP>
7.704508360333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.169962866743851

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
133.60969999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337532 (alpha,gamma-Onoceradienedione)
Download
PDB for NP0337532 (alpha,gamma-Onoceradienedione)
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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.990  10.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.990  10.420   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.679  -1.950   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.658  -1.950   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   8.470   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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667   9.240   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2   20                                                            
CONECT    3   27                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   30                                                            
CONECT    9   13   19                                                       
CONECT   10   14   20                                                       
CONECT   11   12   21                                                       
CONECT   12   11   22                                                       
CONECT   13    9   23                                                       
CONECT   14   10   24                                                       
CONECT   15   17   25                                                       
CONECT   16   18   26                                                       
CONECT   17   15   29                                                       
CONECT   18   16   30                                                       
CONECT   19    1    9   21                                                  
CONECT   20    2   10   22                                                  
CONECT   21   11   19   29                                                  
CONECT   22   12   20   30                                                  
CONECT   23   13   27   29                                                  
CONECT   24   14   28   30                                                  
CONECT   25   15   27   31                                                  
CONECT   26   16   28   32                                                  
CONECT   27    3    4   23   25                                             
CONECT   28    5    6   24   26                                             
CONECT   29    7   17   21   23                                             
CONECT   30    8   18   22   24                                             
CONECT   31   25                                                            
CONECT   32   26                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0337532 (alpha,gamma-Onoceradienedione)
Download
SMILES for NP0337532 (alpha,gamma-Onoceradienedione)
CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C
Download
INCHI for NP0337532 (alpha,gamma-Onoceradienedione)
InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3
Download
View in JSmol
Synonyms
ValueSource
a,g-OnoceradienedioneGenerator
Α,γ-onoceradienedioneGenerator
Chemical FormulaC30H46O2
Average Mass438.6960 Da
Monoisotopic Mass438.34978 Da
IUPAC Name5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-decahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-one
Traditional Name5-[2-(5,5,8a-trimethyl-2-methylidene-6-oxo-hexahydronaphthalen-1-yl)ethyl]-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-2-one
CAS Registry NumberNot Available
SMILES
CC1=CCC2C(C)(C)C(=O)CCC2(C)C1CCC1C(=C)CCC2C(C)(C)C(=O)CCC12C
InChI Identifier
InChI=1/C30H46O2/c1-19-9-13-23-27(3,4)25(31)15-17-29(23,7)21(19)11-12-22-20(2)10-14-24-28(5,6)26(32)16-18-30(22,24)8/h10,21-24H,1,9,11-18H2,2-8H3
InChI KeyAVJMTAKTBATOTJ-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
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic 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
logP7.7ChemAxon
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity133.61 m³·mol⁻¹ChemAxon
Polarizability52.29 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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