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Showing NP-Card for (4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one (NP0336045)

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Record Information
Version2.0
Created at2024-09-11 04:29:23 UTC
Updated at2024-09-11 04:29:24 UTC
NP-MRD IDNP0336045
Secondary Accession NumbersNone
Natural Product Identification
Common Name(4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one
Description Based on a literature review very few articles have been published on (4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)


  Mrv2104 05262307012D          

 23 24  0  0  0  0            999 V2000
    0.7179    2.0361    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
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    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
    1.5249    1.8646    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
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    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
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
Download

3D MOL for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)

Download
3D SDF for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)

  Mrv2104 05262307012D          

 23 24  0  0  0  0            999 V2000
    0.7179    2.0361    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
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    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
    1.5249    1.8646    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
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    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
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  2  0  0  0  0
 14  7  2  0  0  0  0
 15 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  0  0  0  0
 18 13  1  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 19  2  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336045

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\C2C(CC1=O)C(=C)C(CC2C(C)C)OC(=O)C=C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C20H28O3/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+

> <INCHI_KEY>
MZPCWAQWDXGSCO-VGOFMYFVNA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.27936282621849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
4.668934956666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.818881576107249

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
93.48929999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)
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PDB for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-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       1.340   3.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.455  -5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.788  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.787   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   4.620   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       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.122  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.122  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.788  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       0.877   0.770   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.454  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.788  -0.770   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4   12                                                            
CONECT    5   12                                                            
CONECT    6   13                                                            
CONECT    7    1   14                                                       
CONECT    8   11   19                                                       
CONECT    9   16   17                                                       
CONECT   10   15   18                                                       
CONECT   11    2    3    8                                                  
CONECT   12    4    5   15                                                  
CONECT   13    6   16   18                                                  
CONECT   14    7   17   20                                                  
CONECT   15   10   12   20                                                  
CONECT   16    9   13   20                                                  
CONECT   17    9   14   21                                                  
CONECT   18   10   13   23                                                  
CONECT   19    8   22   23                                                  
CONECT   20   14   15   16                                                  
CONECT   21   17                                                            
CONECT   22   19                                                            
CONECT   23   18   19                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

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3D PDB for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)
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SMILES for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)
C\C=C1\C2C(CC1=O)C(=C)C(CC2C(C)C)OC(=O)C=C(C)C
Download
INCHI for NP0336045 ((4Z,9a)-9-(3-Methyl-2-butenoyloxy)-4,10(14)-oplopadien-3-one)
InChI=1/C20H28O3/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H28O3
Average Mass316.4410 Da
Monoisotopic Mass316.20384 Da
IUPAC Name(1Z)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl 3-methylbut-2-enoate
Traditional Name(1Z)-1-ethylidene-7-isopropyl-4-methylidene-2-oxo-hexahydroinden-5-yl 3-methylbut-2-enoate
CAS Registry NumberNot Available
SMILES
C\C=C1\C2C(CC1=O)C(=C)C(CC2C(C)C)OC(=O)C=C(C)C
InChI Identifier
InChI=1/C20H28O3/c1-7-14-17(21)9-16-13(6)18(23-19(22)8-11(2)3)10-15(12(4)5)20(14)16/h7-8,12,15-16,18,20H,6,9-10H2,1-5H3/b14-7+
InChI KeyMZPCWAQWDXGSCO-VGOFMYFVNA-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
logP4.67ChemAxon
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity93.49 m³·mol⁻¹ChemAxon
Polarizability36.28 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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