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Showing NP-Card for dehydrocafestol (NP0340114)

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Record Information
Version2.0
Created at2024-09-12 01:35:50 UTC
Updated at2024-09-12 01:35:50 UTC
NP-MRD IDNP0340114
Secondary Accession NumbersNone
Natural Product Identification
Common Namedehydrocafestol
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0340114 (dehydrocafestol)


  Mrv2104 05272304082D          

 22 26  0  0  0  0            999 V2000
   -3.7564   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10  5  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
  2  3  1  0  0  0  0
 16  4  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
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3D MOL for NP0340114 (dehydrocafestol)

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3D SDF for NP0340114 (dehydrocafestol)

  Mrv2104 05272304082D          

 22 26  0  0  0  0            999 V2000
   -3.7564   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987   -0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8987    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    1.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4707   -0.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0418    1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564    0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289    1.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    0.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    1.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.9514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  2  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  8 11  1  0  0  0  0
 10  5  1  0  0  0  0
  2 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  1  0  0  0  0
  2  3  1  0  0  0  0
 16  4  1  0  0  0  0
  4 18  1  0  0  0  0
 12 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340114

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3

> <INCHI_IDENTIFIER>
InChI=1/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3

> <INCHI_KEY>
JNDHLTWPNCPVFH-UHFFFAOYNA-N

> <FORMULA>
C20H26O2

> <MOLECULAR_WEIGHT>
298.426

> <EXACT_MASS>
298.193280077

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
34.323326665827764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol

> <JCHEM_LOGP>
3.3527943379999994

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.097540830853617

> <JCHEM_PKA_STRONGEST_BASIC>
-1.825673622405368

> <JCHEM_POLAR_SURFACE_AREA>
33.370000000000005

> <JCHEM_REFRACTIVITY>
87.94899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0340114 (dehydrocafestol)
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PDB for NP0340114 (dehydrocafestol)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.012  -0.422   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.678  -1.192   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.345  -0.422   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.345   1.117   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.011   1.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.011  -1.192   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.678  -0.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.760   1.159   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.678   4.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.011   3.427   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.344   1.887   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.344   3.427   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.091  -2.732   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -8.345  -1.192   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -7.644  -2.732   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.678   1.887   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.012   1.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.358   2.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.361   2.465   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.041   0.224   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.848   2.864   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.937   1.776   0.000  0.00  0.00           O+0
CONECT    1    2   14   17                                                  
CONECT    2    1   13    3                                                  
CONECT    3    4    6    2                                                  
CONECT    4    3    5   16   18                                             
CONECT    5    8    4   10                                                  
CONECT    6    7    3                                                       
CONECT    7    6    8                                                       
CONECT    8    7    5   11   20                                             
CONECT    9   10   12                                                       
CONECT   10    9    5                                                       
CONECT   11   12    8                                                       
CONECT   12   11    9   19                                                  
CONECT   13    2   15                                                       
CONECT   14    1   15                                                       
CONECT   15   14   13                                                       
CONECT   16   17    4                                                       
CONECT   17   16    1                                                       
CONECT   18    4                                                            
CONECT   19   12   20   21                                                  
CONECT   20    8   19                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   52    0
END

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3D PDB for NP0340114 (dehydrocafestol)
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SMILES for NP0340114 (dehydrocafestol)
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
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INCHI for NP0340114 (dehydrocafestol)
InChI=1/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O2
Average Mass298.4260 Da
Monoisotopic Mass298.19328 Da
IUPAC Name{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
Traditional Name{12-methyl-8-oxapentacyclo[14.2.1.0^{1,13}.0^{4,12}.0^{5,9}]nonadeca-5(9),6,17-trien-17-yl}methanol
CAS Registry NumberNot Available
SMILES
CC12CCC3=C(C=CO3)C1CCC13CC(CCC21)C(CO)=C3
InChI Identifier
InChI=1/C20H26O2/c1-19-7-5-17-15(6-9-22-17)16(19)4-8-20-10-13(2-3-18(19)20)14(11-20)12-21/h6,9,11,13,16,18,21H,2-5,7-8,10,12H2,1H3
InChI KeyJNDHLTWPNCPVFH-UHFFFAOYNA-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
logP3.35ChemAxon
pKa (Strongest Acidic)17.1ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area33.37 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity87.95 m³·mol⁻¹ChemAxon
Polarizability34.32 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available