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Showing NP-Card for asperaflatoxins D (NP0351047)

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Record Information
Version2.0
Created at2025-05-25 09:46:36 UTC
Updated at2025-07-24 17:37:44 UTC
NP-MRD IDNP0351047
Natural Product DOIhttps://doi.org/10.57994/4036
Secondary Accession NumbersNone
Natural Product Identification
Common Nameasperaflatoxins D
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0351047 (asperaflatoxins D)


  Mrv2104 03072312112D          

 27 31  0  0  1  0            999 V2000
    7.8144    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2201    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.2302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8122    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -0.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4701   -1.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  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  2  0  0  0  0
  5 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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
  7 27  2  0  0  0  0
M  END
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3D MOL for NP0351047 (asperaflatoxins D)

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3D SDF for NP0351047 (asperaflatoxins D)

  Mrv2104 03072312112D          

 27 31  0  0  1  0            999 V2000
    7.8144    1.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8469   -0.3494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765   -0.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5334   -0.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6444    0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2284    0.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174   -0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6589   -1.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3113   -2.2223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -3.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8954   -2.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2429   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539   -0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6108   -0.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2201    0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083    0.2302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8122    0.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972   -0.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811    0.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0404   -0.9455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4701   -1.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -1.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029    1.5526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  2  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  2  0  0  0  0
  5 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
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  0  0  0  0
 24 22  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 15 26  1  0  0  0  0
  7 27  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0351047

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@@H](C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2COC1=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O8/c1-20-8-4-9-11(6-3-10(21-2)24-17(6)23-9)14-12(8)7-5-22-15(18)13(7)16(19)25-14/h4,6,10,17H,3,5H2,1-2H3/t6-,10-,17-/m0/s1

> <INCHI_KEY>
IDINQEPUACVCQV-XTGROEORSA-N

> <FORMULA>
C17H14O8

> <MOLECULAR_WEIGHT>
346.291

> <EXACT_MASS>
346.068867411

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.82394606649727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,5S,7S)-5,11-dimethoxy-6,8,15,19-tetraoxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <JCHEM_LOGP>
1.1177694533333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.896392345763572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.982169688821191

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
80.8912

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3S,5S,7S)-5,11-dimethoxy-6,8,15,19-tetraoxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0351047 (asperaflatoxins D)
Download
PDB for NP0351047 (asperaflatoxins D)
HEADER    PROTEIN                                 07-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-MAR-23         0                                  
HETATM    1  O   UNK     0      14.587   2.091   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      13.918   0.704   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      14.647  -0.652   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      13.583  -1.765   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.196  -1.096   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.403   0.430   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.185   1.372   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.760   0.789   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.553  -0.737   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.770  -1.680   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.563  -3.206   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.781  -4.148   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      11.574  -5.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.138  -3.789   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.920  -2.847   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.127  -1.321   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.740  -0.652   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.011   0.704   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.495   0.430   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.383   1.494   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.904   1.063   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.288  -1.096   0.000  0.00  0.00           O+0
HETATM   23  H   UNK     0       7.805   0.461   0.000  0.00  0.00           H+0
HETATM   24  C   UNK     0       5.675  -1.765   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       4.611  -2.878   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       6.405  -3.121   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.392   2.898   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    2    7                                                  
CONECT    7    6    8   27                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   16                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   26                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18   23   24                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   24                                                       
CONECT   23   17                                                            
CONECT   24   17   22   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   15                                                       
CONECT   27    7                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   62    0
END

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3D PDB for NP0351047 (asperaflatoxins D)
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SMILES for NP0351047 (asperaflatoxins D)
[H][C@]12O[C@@H](C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2COC1=O)OC
Download
INCHI for NP0351047 (asperaflatoxins D)
InChI=1S/C17H14O8/c1-20-8-4-9-11(6-3-10(21-2)24-17(6)23-9)14-12(8)7-5-22-15(18)13(7)16(19)25-14/h4,6,10,17H,3,5H2,1-2H3/t6-,10-,17-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H14O8
Average Mass346.2910 Da
Monoisotopic Mass346.06887 Da
IUPAC Name(3S,5S,7S)-5,11-dimethoxy-6,8,15,19-tetraoxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione
Traditional Name(3S,5S,7S)-5,11-dimethoxy-6,8,15,19-tetraoxapentacyclo[10.7.0.0^{2,9}.0^{3,7}.0^{13,17}]nonadeca-1(12),2(9),10,13(17)-tetraene-16,18-dione
CAS Registry NumberNot Available
SMILES
[H][C@]12O[C@@H](C[C@@]1([H])C1=C(O2)C=C(OC)C2=C1OC(=O)C1=C2COC1=O)OC
InChI Identifier
InChI=1S/C17H14O8/c1-20-8-4-9-11(6-3-10(21-2)24-17(6)23-9)14-12(8)7-5-22-15(18)13(7)16(19)25-14/h4,6,10,17H,3,5H2,1-2H3/t6-,10-,17-/m0/s1
InChI KeyIDINQEPUACVCQV-XTGROEORSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)1452982612@qq.comHainan Normal UniversityWenxing Li2025-05-25View 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
logP1.12ChemAxon
pKa (Strongest Acidic)6.9ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area89.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity80.89 m³·mol⁻¹ChemAxon
Polarizability32.82 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References