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Showing NP-Card for Benderadiene (NP0333122)

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Record Information
Version1.0
Created at2024-05-11 04:49:41 UTC
Updated at2024-05-11 04:52:23 UTC
NP-MRD IDNP0333122
Secondary Accession NumbersNone
Natural Product Identification
Common NameBenderadiene
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0333122 (Benderadiene)


  Mrv2104 01232307262D          

 21 21  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    0.2211    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
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3D MOL for NP0333122 (Benderadiene)

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3D SDF for NP0333122 (Benderadiene)

  Mrv2104 01232307262D          

 21 21  0  0  0  0            999 V2000
    2.5855   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4434   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1263   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2697   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6987   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4131   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1276    0.2211    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.8421   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  4  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1CC1CCC(=O)OCC=CC(Br)=C

> <INCHI_IDENTIFIER>
InChI=1/C18H29BrO2/c1-3-4-5-6-7-10-16-14-17(16)11-12-18(20)21-13-8-9-15(2)19/h8-9,16-17H,2-7,10-14H2,1H3

> <INCHI_KEY>
LTFPXNMGMXCHCX-UHFFFAOYNA-N

> <FORMULA>
C18H29BrO2

> <MOLECULAR_WEIGHT>
357.332

> <EXACT_MASS>
356.135093

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.881544745475374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromopenta-2,4-dien-1-yl 3-(2-heptylcyclopropyl)propanoate

> <JCHEM_LOGP>
5.949882343333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043477346512649

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.15820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-bromopenta-2,4-dien-1-yl 3-(2-heptylcyclopropyl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333122 (Benderadiene)
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PDB for NP0333122 (Benderadiene)
HEADER    PROTEIN                                 23-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-JAN-23         0                                  
HETATM    1  C   UNK     0       4.826  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160  -1.127   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.827  -1.127   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.161  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.495  -1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.828  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.162  -1.127   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.932   0.206   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.702  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      17.036  -1.897   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.369  -1.127   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      19.703  -1.897   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      19.703  -3.437   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      21.037  -1.127   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      22.370  -1.897   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.704  -1.127   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.038  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.372  -1.127   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      26.372   0.413   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0      27.705  -1.897   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

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3D PDB for NP0333122 (Benderadiene)
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SMILES for NP0333122 (Benderadiene)
CCCCCCCC1CC1CCC(=O)OCC=CC(Br)=C
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INCHI for NP0333122 (Benderadiene)
InChI=1/C18H29BrO2/c1-3-4-5-6-7-10-16-14-17(16)11-12-18(20)21-13-8-9-15(2)19/h8-9,16-17H,2-7,10-14H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC18H29BrO2
Average Mass357.3320 Da
Monoisotopic Mass356.13509 Da
IUPAC Name4-bromopenta-2,4-dien-1-yl 3-(2-heptylcyclopropyl)propanoate
Traditional Name4-bromopenta-2,4-dien-1-yl 3-(2-heptylcyclopropyl)propanoate
CAS Registry NumberNot Available
SMILES
CCCCCCCC1CC1CCC(=O)OCC=CC(Br)=C
InChI Identifier
InChI=1/C18H29BrO2/c1-3-4-5-6-7-10-16-14-17(16)11-12-18(20)21-13-8-9-15(2)19/h8-9,16-17H,2-7,10-14H2,1H3
InChI KeyLTFPXNMGMXCHCX-UHFFFAOYNA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
Predicted Spectra
Not Available
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400, CDCl3, simulated)Not AvailableNot AvailableNot Available2024-05-11View Spectrum
Species
Species of Origin
Species NameSourceReference
sp.
      Not 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
logP5.95ChemAxon
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity93.16 m³·mol⁻¹ChemAxon
Polarizability38.88 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. Salleh NF, Wang J, Kundukad B, Oluwabusola ET, Goh DXY, Phyo MY, Tong JJL, Kjelleberg S, Tan LT: Cyclopropane-Containing Specialized Metabolites from the Marine Cyanobacterium cf. Lyngbya sp. Molecules. 2023 May 8;28(9):3965. doi: 10.3390/molecules28093965. [PubMed:37175374  ]