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Showing NP-Card for Euphylonane C (NP0332079)

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Record Information
Version1.0
Created at2023-11-02 00:01:23 UTC
Updated at2024-04-19 09:27:02 UTC
NP-MRD IDNP0332079
Secondary Accession NumbersNone
Natural Product Identification
Common NameEuphylonane C
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0332079 (Euphylonane C)


  Mrv2104 11022300012D          

 27 31  0  0  1  0            999 V2000
    6.1583    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5254    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2706    1.4944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8728    2.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    1.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3394    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.5178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4402    0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    0.3709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8032   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    1.0546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3336    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958    1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 20  1  0  0  0  0
 12 26  1  0  0  0  0
 26  9  1  0  0  0  0
 26 27  1  6  0  0  0
 20 27  1  6  0  0  0
M  END
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3D MOL for NP0332079 (Euphylonane C)

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3D SDF for NP0332079 (Euphylonane C)

  Mrv2104 11022300012D          

 27 31  0  0  1  0            999 V2000
    6.1583    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5254    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    0.9698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    0.7049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2706    1.4944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8728    2.0582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7067    2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032    1.9094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3394    2.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -0.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2275    0.5178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4402    0.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4609   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263   -0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3795    0.3709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8032   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412    1.0546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3336    1.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5582    1.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8745    1.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9363    0.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1958    1.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  5  2  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  6  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  1  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 20  1  0  0  0  0
 12 26  1  0  0  0  0
 26  9  1  0  0  0  0
 26 27  1  6  0  0  0
 20 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0332079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12C[C@@H](C)[C@]34O[C@]33C=C(C)C(=O)[C@@]3([H])CC(C)=C[C@@]4([H])[C@]1([H])[C@@]2(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-10-5-14-16-13(18(16,4)9-21)7-12(3)20(14)19(23-20)8-11(2)17(22)15(19)6-10/h5,8,12-16,21H,6-7,9H2,1-4H3/t12-,13-,14+,15-,16-,18+,19+,20-/m1/s1

> <INCHI_KEY>
ITVNNFOGQJMLIN-WWLBDMNDSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.28167116695171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,7S,11S,12R,13S,14R,16R)-13-(hydroxymethyl)-5,9,13,16-tetramethyl-2-oxapentacyclo[9.5.0.0^{1,3}.0^{3,7}.0^{12,14}]hexadeca-4,9-dien-6-one

> <JCHEM_LOGP>
2.587758484000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.58814863044568

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.110241642541236

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4377655837382974

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
89.24139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,7S,11S,12R,13S,14R,16R)-13-(hydroxymethyl)-5,9,13,16-tetramethyl-2-oxapentacyclo[9.5.0.0^{1,3}.0^{3,7}.0^{12,14}]hexadeca-4,9-dien-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0332079 (Euphylonane C)
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PDB for NP0332079 (Euphylonane C)
HEADER    PROTEIN                                 02-NOV-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-NOV-23         0                                  
HETATM    1  C   UNK     0      11.496   0.249   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.891   1.665   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.181   2.507   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.554   1.810   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.391   1.316   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.838   2.790   0.000  0.00  0.00           C+0
HETATM    7  H   UNK     0      10.963   3.842   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0       8.786   3.914   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.286   3.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.234   4.688   0.000  0.00  0.00           C+0
HETATM   11  H   UNK     0       9.741  -0.184   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       7.891   0.966   0.000  0.00  0.00           C+0
HETATM   13  H   UNK     0       6.422   0.506   0.000  0.00  0.00           H+0
HETATM   14  C   UNK     0       7.669  -0.557   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.338  -1.333   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.460  -2.868   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.902  -0.777   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.442   0.692   0.000  0.00  0.00           C+0
HETATM   19  H   UNK     0       3.366  -0.410   0.000  0.00  0.00           H+0
HETATM   20  C   UNK     0       5.304   1.969   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.356   3.183   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.909   2.657   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.632   3.518   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.962   1.118   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.748   0.170   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       6.839   2.091   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.966   3.359   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5    6                                             
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6   11   12                                             
CONECT    6    5    2    7    8                                             
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   26                                                  
CONECT   10    9                                                            
CONECT   11    5                                                            
CONECT   12    5   13   14   26                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   24                                             
CONECT   19   18                                                            
CONECT   20   18   21   26   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18   25                                                  
CONECT   25   24                                                            
CONECT   26   20   12    9   27                                             
CONECT   27   26   20                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

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3D PDB for NP0332079 (Euphylonane C)
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SMILES for NP0332079 (Euphylonane C)
[H][C@@]12C[C@@H](C)[C@]34O[C@]33C=C(C)C(=O)[C@@]3([H])CC(C)=C[C@@]4([H])[C@]1([H])[C@@]2(C)CO
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INCHI for NP0332079 (Euphylonane C)
InChI=1S/C20H26O3/c1-10-5-14-16-13(18(16,4)9-21)7-12(3)20(14)19(23-20)8-11(2)17(22)15(19)6-10/h5,8,12-16,21H,6-7,9H2,1-4H3/t12-,13-,14+,15-,16-,18+,19+,20-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC20H26O3
Average Mass314.4250 Da
Monoisotopic Mass314.18819 Da
IUPAC Name(1R,3S,7S,11S,12R,13S,14R,16R)-13-(hydroxymethyl)-5,9,13,16-tetramethyl-2-oxapentacyclo[9.5.0.0^{1,3}.0^{3,7}.0^{12,14}]hexadeca-4,9-dien-6-one
Traditional Name(1R,3S,7S,11S,12R,13S,14R,16R)-13-(hydroxymethyl)-5,9,13,16-tetramethyl-2-oxapentacyclo[9.5.0.0^{1,3}.0^{3,7}.0^{12,14}]hexadeca-4,9-dien-6-one
CAS Registry NumberNot Available
SMILES
[H][C@@]12C[C@@H](C)[C@]34O[C@]33C=C(C)C(=O)[C@@]3([H])CC(C)=C[C@@]4([H])[C@]1([H])[C@@]2(C)CO
InChI Identifier
InChI=1S/C20H26O3/c1-10-5-14-16-13(18(16,4)9-21)7-12(3)20(14)19(23-20)8-11(2)17(22)15(19)6-10/h5,8,12-16,21H,6-7,9H2,1-4H3/t12-,13-,14+,15-,16-,18+,19+,20-/m1/s1
InChI KeyITVNNFOGQJMLIN-WWLBDMNDSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
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
logP2.59ChemAxon
pKa (Strongest Acidic)18.11ChemAxon
pKa (Strongest Basic)-1.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area49.83 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity89.24 m³·mol⁻¹ChemAxon
Polarizability36.28 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available