NP-MRD: Showing NP-Card for Asteltoxin J (NP0350952)

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Record Information

Version

2.0

Created at

2025-04-15 09:45:52 UTC

Updated at

2025-06-10 23:35:14 UTC

NP-MRD ID

NP0350952

Natural Product DOI

https://doi.org/10.57994/3937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Asteltoxin J

Description

Based on a literature review very few articles have been published on Asteltoxin J.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01262312122D          

 53 58  0  0  1  0            999 V2000
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    3.2488   -2.6683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7639   -2.0009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.5361    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 52  2  1  0  0  0  0
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M  END


  Mrv2104 01262312122D          

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  2  1  1  1  0  0  0
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M  END
> <DATABASE_ID>
NP0350952

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12O[C@H](CC)[C@](C)(O)[C@@]1(C)[C@@H](O)[C@]([H])(O2)[C@]1([H])NC2=C(OC3=C(O)C=C(C)C=C3O)C=C(C)C=C2O[C@@]1([H])\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H43NO11/c1-8-28-37(6,43)36(5)34(42)33(49-35(36)48-28)31-24(12-10-9-11-23-20(4)25(44-7)17-29(41)46-23)45-26-15-19(3)16-27(30(26)38-31)47-32-21(39)13-18(2)14-22(32)40/h9-17,24,28,31,33-35,38-40,42-43H,8H2,1-7H3/b11-9+,12-10+/t24-,28+,31+,33+,34-,35+,36-,37-/m0/s1

> <INCHI_KEY>
YVMJDNRGOUPUOU-DEJQMKEQSA-N

> <FORMULA>
C37H43NO11

> <MOLECULAR_WEIGHT>
677.747

> <EXACT_MASS>
677.283611209

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
73.45705647474509

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(1E,3E)-4-[(2S,3R)-3-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

> <JCHEM_LOGP>
4.936344129666669

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.738135494122952

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.364250298369997

> <JCHEM_PKA_STRONGEST_BASIC>
2.937290873888253

> <JCHEM_POLAR_SURFACE_AREA>
165.39999999999998

> <JCHEM_REFRACTIVITY>
184.30100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(1E,3E)-4-[(2S,3R)-3-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-JAN-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-JAN-23         0                                  
HETATM    1  O   UNK     0       5.589  -6.446   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.064  -4.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.159  -3.735   0.000  0.00  0.00           C+0
HETATM    4  H   UNK     0       4.460  -5.107   0.000  0.00  0.00           H+0
HETATM    5  C   UNK     0       3.619  -3.735   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       4.389  -2.401   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       2.849  -5.069   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.619  -6.402   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.849  -7.736   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.619  -9.070   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.159  -9.070   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.929 -10.403   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.469 -10.403   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.239  -9.070   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.239 -11.737   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       9.779 -11.737   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.549 -13.071   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.469 -13.071   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.929 -13.071   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.159 -11.737   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.159 -14.404   0.000  0.00  0.00           O+0
HETATM   22  H   UNK     0       2.079  -6.402   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       1.309  -5.069   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.539  -3.735   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.001  -3.735   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.771  -2.401   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.311  -2.401   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.001  -1.068   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.539  -1.068   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.309   0.266   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.539   1.600   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.001   1.600   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.771   0.266   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.771   2.933   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.001   4.267   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.771   5.601   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.539   4.267   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.309   2.933   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.849   2.933   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.309  -2.401   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0       2.849  -2.401   0.000  0.00  0.00           N+0
HETATM   42  O   UNK     0       6.064  -2.489   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.529  -2.965   0.000  0.00  0.00           C+0
HETATM   44  H   UNK     0       7.529  -1.425   0.000  0.00  0.00           H+0
HETATM   45  O   UNK     0       8.994  -2.489   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.899  -3.735   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.439  -3.735   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.209  -5.069   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.994  -4.981   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.367  -6.388   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.327  -5.751   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       7.529  -4.505   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       7.529  -6.045   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4    5   42                                             
CONECT    4    3                                                            
CONECT    5    3    6    7   41                                             
CONECT    6    5                                                            
CONECT    7    5    8   22   23                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   20                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19   12                                                       
CONECT   21   19                                                            
CONECT   22    7                                                            
CONECT   23    7   24                                                       
CONECT   24   23   25   40                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   31   37   39                                                  
CONECT   39   38                                                            
CONECT   40   29   24   41                                                  
CONECT   41   40    5                                                       
CONECT   42    3   43                                                       
CONECT   43   42   44   45   52                                             
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   49                                                  
CONECT   47   46   48                                                       
CONECT   48   47                                                            
CONECT   49   46   50   51   52                                             
CONECT   50   49                                                            
CONECT   51   49                                                            
CONECT   52   49   43    2   53                                             
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₃NO₁₁

Average Mass

677.7470 Da

Monoisotopic Mass

677.28361 Da

IUPAC Name

6-[(1E,3E)-4-[(2S,3R)-3-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one

Traditional Name

6-[(1E,3E)-4-[(2S,3R)-3-[(2R,3R,3aR,4R,5R,6aS)-5-ethyl-3,4-dihydroxy-3a,4-dimethyl-tetrahydrofuro[2,3-b]furan-2-yl]-5-(2,6-dihydroxy-4-methylphenoxy)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]buta-1,3-dien-1-yl]-4-methoxy-5-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]12O[C@H](CC)[C@](C)(O)[C@@]1(C)[C@@H](O)[C@]([H])(O2)[C@]1([H])NC2=C(OC3=C(O)C=C(C)C=C3O)C=C(C)C=C2O[C@@]1([H])\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1

InChI Identifier

InChI=1S/C37H43NO11/c1-8-28-37(6,43)36(5)34(42)33(49-35(36)48-28)31-24(12-10-9-11-23-20(4)25(44-7)17-29(41)46-23)45-26-15-19(3)16-27(30(26)38-31)47-32-21(39)13-18(2)14-22(32)40/h9-17,24,28,31,33-35,38-40,42-43H,8H2,1-7H3/b11-9+,12-10+/t24-,28+,31+,33+,34-,35+,36-,37-/m0/s1

InChI Key

YVMJDNRGOUPUOU-DEJQMKEQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D_DEPT NMR	¹³C NMR Spectrum (1D, 101 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 400 MHz, CD3OD, experimental)	ruanhl@hust.edu.cn	Huazhong University of Science and Technology	Han-Li Ruan	2025-04-15	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Podospora Pochonia bulbillosa KNI755		Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.94	ChemAxon
pKa (Strongest Acidic)	8.36	ChemAxon
pKa (Strongest Basic)	2.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	165.4 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	184.3 m³·mol⁻¹	ChemAxon
Polarizability	73.46 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Asteltoxin J (NP0350952)

MOL for NP0350952 (Asteltoxin J)

3D MOL for NP0350952 (Asteltoxin J)

3D SDF for NP0350952 (Asteltoxin J)

3D-SDF for NP0350952 (Asteltoxin J)

PDB for NP0350952 (Asteltoxin J)

3D PDB for NP0350952 (Asteltoxin J)

SMILES for NP0350952 (Asteltoxin J)

INCHI for NP0350952 (Asteltoxin J)

Structure for NP0350952 (Asteltoxin J)

3D Structure for NP0350952 (Asteltoxin J)