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Showing NP-Card for (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one (NP0336908)

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Record Information
Version2.0
Created at2024-09-11 08:23:07 UTC
Updated at2024-09-11 08:23:07 UTC
NP-MRD IDNP0336908
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one
Description Based on a literature review very few articles have been published on (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)


  Mrv2104 05262310552D          

 24 25  0  0  0  0            999 V2000
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
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 22 18  2  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
Download

3D MOL for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)

Download
3D SDF for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)

  Mrv2104 05262310552D          

 24 25  0  0  0  0            999 V2000
    6.1368   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7050    2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2893    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4924    2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  5  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  6  2  0  0  0  0
 15  8  2  0  0  0  0
 16 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 15  1  0  0  0  0
 19 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20  9  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 20  2  0  0  0  0
 24 19  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336908

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C

> <INCHI_IDENTIFIER>
InChI=1/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-

> <INCHI_KEY>
ORVROQPLYIDWBD-VERMXVBFNA-N

> <FORMULA>
C21H30O3

> <MOLECULAR_WEIGHT>
330.468

> <EXACT_MASS>
330.219494826

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
38.166933419757406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1E)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_LOGP>
5.113503621666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818892740070549

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
98.09029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-ethylidene-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)
Download
PDB for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)
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      11.455  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.183   4.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.430   4.886   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.007   4.196   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.484   3.308   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.519   3.798   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   12                                                            
CONECT    4   12                                                            
CONECT    5   13                                                            
CONECT    6   14                                                            
CONECT    7    1   13                                                       
CONECT    8    2   15                                                       
CONECT    9   13   20                                                       
CONECT   10   17   18                                                       
CONECT   11   16   19                                                       
CONECT   12    3    4   16                                                  
CONECT   13    5    7    9                                                  
CONECT   14    6   17   19                                                  
CONECT   15    8   18   21                                                  
CONECT   16   11   12   21                                                  
CONECT   17   10   14   21                                                  
CONECT   18   10   15   22                                                  
CONECT   19   11   14   24                                                  
CONECT   20    9   23   24                                                  
CONECT   21   15   16   17                                                  
CONECT   22   18                                                            
CONECT   23   20                                                            
CONECT   24   19   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

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3D PDB for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)
Download
SMILES for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)
CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C
Download
INCHI for NP0336908 ((4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one)
InChI=1/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-
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View in JSmol
SynonymsNot Available
Chemical FormulaC21H30O3
Average Mass330.4680 Da
Monoisotopic Mass330.21949 Da
IUPAC Name(1E)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate
Traditional Name(1E)-1-ethylidene-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl (2E)-3-methylpent-2-enoate
CAS Registry NumberNot Available
SMILES
CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C
InChI Identifier
InChI=1/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-
InChI KeyORVROQPLYIDWBD-VERMXVBFNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP5.11ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.09 m³·mol⁻¹ChemAxon
Polarizability38.17 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
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