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Showing NP-Card for Abundisporin A (NP0331915)

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Record Information
Version2.0
Created at2023-10-05 12:03:58 UTC
Updated at2024-09-03 04:17:25 UTC
NP-MRD IDNP0331915
Natural Product DOIhttps://doi.org/10.57994/1027
Secondary Accession NumbersNone
Natural Product Identification
Common NameAbundisporin A
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0331915 (Abundisporin A)


  Mrv2104 10052312032D          

 20 22  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  6  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
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3D MOL for NP0331915 (Abundisporin A)

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3D SDF for NP0331915 (Abundisporin A)

  Mrv2104 10052312032D          

 20 22  0  0  1  0            999 V2000
    1.7756   -2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656   -1.9612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5556   -1.2342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1210   -0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -0.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -1.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -2.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0050   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -2.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802   -1.2084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2116   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1462   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6002   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  3 12  1  6  0  0  0
  3 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0331915

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC=C3CO[C@@H](O)C3[C@@]1(C)CCC[C@@]2(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-14-6-3-7-15(2,13(17)18)10(14)5-4-9-8-19-12(16)11(9)14/h4,10-12,16H,3,5-8H2,1-2H3,(H,17,18)/t10-,11?,12-,14+,15-/m1/s1

> <INCHI_KEY>
KYMZVTOREBXSAF-FMPPYAIXSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.385443304352272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5aR,6R,9aS)-1-hydroxy-6,9a-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-6-carboxylic acid

> <JCHEM_LOGP>
1.9577591109999992

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.099017247123015

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.467162823186054

> <JCHEM_PKA_STRONGEST_BASIC>
-4.067708521588203

> <JCHEM_POLAR_SURFACE_AREA>
66.75999999999999

> <JCHEM_REFRACTIVITY>
70.4676

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,5aR,6R,9aS)-1-hydroxy-6,9a-dimethyl-1H,3H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0331915 (Abundisporin A)
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PDB for NP0331915 (Abundisporin A)
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       3.314  -5.018   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.042  -3.661   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.770  -2.304   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.959  -0.995   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.420  -1.043   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.692  -2.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.503  -3.709   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.509  -4.885   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.876  -6.381   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.083  -4.303   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.196  -2.767   0.000  0.00  0.00           C+0
HETATM   12  H   UNK     0       5.582  -3.613   0.000  0.00  0.00           H+0
HETATM   13  C   UNK     0       6.310  -2.256   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.995  -0.748   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.740  -1.684   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.960  -0.160   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       8.950  -2.637   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.121  -3.565   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.393  -4.922   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.854  -4.970   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7   20                                             
CONECT    3    2    4   12   13                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    6                                                       
CONECT   12    3                                                            
CONECT   13    3   14   15   18                                             
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   13   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   44    0
END

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3D PDB for NP0331915 (Abundisporin A)
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SMILES for NP0331915 (Abundisporin A)
[H][C@@]12CC=C3CO[C@@H](O)C3[C@@]1(C)CCC[C@@]2(C)C(O)=O
Download
INCHI for NP0331915 (Abundisporin A)
InChI=1S/C15H22O4/c1-14-6-3-7-15(2,13(17)18)10(14)5-4-9-8-19-12(16)11(9)14/h4,10-12,16H,3,5-8H2,1-2H3,(H,17,18)/t10-,11?,12-,14+,15-/m1/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC15H22O4
Average Mass266.3370 Da
Monoisotopic Mass266.15181 Da
IUPAC Name(1R,5aR,6R,9aS)-1-hydroxy-6,9a-dimethyl-1H,3H,5H,5aH,6H,7H,8H,9H,9aH,9bH-naphtho[1,2-c]furan-6-carboxylic acid
Traditional Name(1R,5aR,6R,9aS)-1-hydroxy-6,9a-dimethyl-1H,3H,5H,5aH,7H,8H,9H,9bH-naphtho[1,2-c]furan-6-carboxylic acid
CAS Registry NumberNot Available
SMILES
[H][C@@]12CC=C3CO[C@@H](O)C3[C@@]1(C)CCC[C@@]2(C)C(O)=O
InChI Identifier
InChI=1S/C15H22O4/c1-14-6-3-7-15(2,13(17)18)10(14)5-4-9-8-19-12(16)11(9)14/h4,10-12,16H,3,5-8H2,1-2H3,(H,17,18)/t10-,11?,12-,14+,15-/m1/s1
InChI KeyKYMZVTOREBXSAF-FMPPYAIXSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
ROESY NMR[1H, 1H] NMR Spectrum (2D, 700 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CD3OD, experimental)sherif_elsayed@pharma.asu.edu.egNot AvailableNot Available2023-10-05View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
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
logP1.96ChemAxon
pKa (Strongest Acidic)4.47ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity70.47 m³·mol⁻¹ChemAxon
Polarizability28.39 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available