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Showing NP-Card for Abundisporin D (NP0331914)

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Record Information
Version1.0
Created at2023-10-05 12:03:03 UTC
Updated at2024-04-19 09:55:40 UTC
NP-MRD IDNP0331914
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbundisporin D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331914 (Abundisporin D)


  Mrv2104 10052312032D          

 20 21  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  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
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  6  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
M  END
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3D MOL for NP0331914 (Abundisporin D)

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3D SDF for NP0331914 (Abundisporin D)

  Mrv2104 10052312032D          

 20 21  0  0  1  0            999 V2000
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8986    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    0.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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  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
  6  9  2  0  0  0  0
  2  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  6  0  0  0
  3 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0331914

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O5/c1-13(12(18)19)4-3-11(17)14(2)6-8(7-15)9(16)5-10(13)14/h6,10-11,15,17H,3-5,7H2,1-2H3,(H,18,19)/t10-,11-,13+,14+/m0/s1

> <INCHI_KEY>
YWEZSXUAWZCTKS-CDGCEXEKSA-N

> <FORMULA>
C14H20O5

> <MOLECULAR_WEIGHT>
268.309

> <EXACT_MASS>
268.131073744

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.565263380299953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid

> <JCHEM_LOGP>
0.44824157533333286

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.968229730303825

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.294031000331149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7016540155005562

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
68.70100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331914 (Abundisporin D)
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PDB for NP0331914 (Abundisporin D)
HEADER    PROTEIN                                 05-OCT-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-OCT-23         0                                  
HETATM    1  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   11  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   12  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.677   1.180   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.657   1.180   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.131   2.627   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       5.174   0.912   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9   19                                             
CONECT    3    2    4   11   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7                                                            
CONECT    9    6    2                                                       
CONECT   10    5                                                            
CONECT   11    3                                                            
CONECT   12    3   13   14   17                                             
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   12   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18    2   20                                                  
CONECT   20   19                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   42    0
END

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3D PDB for NP0331914 (Abundisporin D)
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SMILES for NP0331914 (Abundisporin D)
[H][C@@]12CC(=O)C(CO)=C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(O)=O
Download
INCHI for NP0331914 (Abundisporin D)
InChI=1S/C14H20O5/c1-13(12(18)19)4-3-11(17)14(2)6-8(7-15)9(16)5-10(13)14/h6,10-11,15,17H,3-5,7H2,1-2H3,(H,18,19)/t10-,11-,13+,14+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H20O5
Average Mass268.3090 Da
Monoisotopic Mass268.13107 Da
IUPAC Name(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylic acid
Traditional Name(1R,4S,4aR,8aR)-4-hydroxy-6-(hydroxymethyl)-1,4a-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC(=O)C(CO)=C[C@@]1(C)[C@@H](O)CC[C@@]2(C)C(O)=O
InChI Identifier
InChI=1S/C14H20O5/c1-13(12(18)19)4-3-11(17)14(2)6-8(7-15)9(16)5-10(13)14/h6,10-11,15,17H,3-5,7H2,1-2H3,(H,18,19)/t10-,11-,13+,14+/m0/s1
InChI KeyYWEZSXUAWZCTKS-CDGCEXEKSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
1D NMR[1H, ] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
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
logP0.45ChemAxon
pKa (Strongest Acidic)4.29ChemAxon
pKa (Strongest Basic)-0.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity68.7 m³·mol⁻¹ChemAxon
Polarizability27.57 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available