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Showing NP-Card for Acetylbalchanolide (NP0335841)

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Record Information
Version2.0
Created at2024-09-11 03:29:49 UTC
Updated at2024-09-11 03:29:49 UTC
NP-MRD IDNP0335841
Secondary Accession NumbersNone
Natural Product Identification
Common NameAcetylbalchanolide
Description Based on a literature review very few articles have been published on Acetylbalchanolide.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335841 (Acetylbalchanolide)


  Mrv2104 05262306022D          

 21 22  0  0  0  0            999 V2000
   -2.4758    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
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3D MOL for NP0335841 (Acetylbalchanolide)

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3D SDF for NP0335841 (Acetylbalchanolide)

  Mrv2104 05262306022D          

 21 22  0  0  0  0            999 V2000
   -2.4758    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0486    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3344    1.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637   -1.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868   -0.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651    0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7616   -1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0941    1.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0665   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1070    2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1C2C(OC1=O)\C=C(C)\CC\C=C(C)\CC2OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6+,11-9+

> <INCHI_KEY>
MNQOAYZWZSDAKZ-BBYAVRKXNA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.646257446803816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate

> <JCHEM_LOGP>
2.7704755526666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.745827074078162

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
80.8652

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,6,10-trimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335841 (Acetylbalchanolide)
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PDB for NP0335841 (Acetylbalchanolide)
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      -4.622   1.329   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.622  -0.212   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.288  -0.983   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.957  -0.212   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.957   1.329   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.288   2.098   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.624  -0.983   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.706  -0.212   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.706   1.329   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.624   2.098   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.306  -2.485   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.220  -2.647   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.842  -1.247   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.868   0.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.288  -2.524   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.042   2.098   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.991  -3.983   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.350  -0.931   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.532   2.496   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.933   3.983   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.622   1.404   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    7                                                       
CONECT    5    6   10   14                                                  
CONECT    6    1    5                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   16                                                  
CONECT   10    5    9                                                       
CONECT   11    7   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13    8   12   18                                                  
CONECT   14    5                                                            
CONECT   15    3                                                            
CONECT   16    9   19                                                       
CONECT   17   12                                                            
CONECT   18   13                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

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3D PDB for NP0335841 (Acetylbalchanolide)
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SMILES for NP0335841 (Acetylbalchanolide)
CC1C2C(OC1=O)\C=C(C)\CC\C=C(C)\CC2OC(C)=O
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INCHI for NP0335841 (Acetylbalchanolide)
InChI=1/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6+,11-9+
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H24O4
Average Mass292.3750 Da
Monoisotopic Mass292.16746 Da
IUPAC Name3,6,10-trimethyl-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate
Traditional Name3,6,10-trimethyl-2-oxo-3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-4-yl acetate
CAS Registry NumberNot Available
SMILES
CC1C2C(OC1=O)\C=C(C)\CC\C=C(C)\CC2OC(C)=O
InChI Identifier
InChI=1/C17H24O4/c1-10-6-5-7-11(2)9-15-16(12(3)17(19)21-15)14(8-10)20-13(4)18/h6,9,12,14-16H,5,7-8H2,1-4H3/b10-6+,11-9+
InChI KeyMNQOAYZWZSDAKZ-BBYAVRKXNA-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
logP2.77ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area52.6 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.87 m³·mol⁻¹ChemAxon
Polarizability31.65 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