NP-MRD: Showing NP-Card for Aculeapyridone K (NP0341967)

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Record Information

Version

2.0

Created at

2024-11-13 13:06:20 UTC

Updated at

2025-07-30 21:32:58 UTC

NP-MRD ID

NP0341967

Natural Product DOI

https://doi.org/10.57994/3457

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aculeapyridone K

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02102313172D          

 29 30  0  0  1  0            999 V2000
    5.2816   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -4.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0441   -4.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6316   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -7.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -2.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1066   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -4.2651    0.0000 C   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  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
M  END


  Mrv2104 02102313172D          

 29 30  0  0  1  0            999 V2000
    5.2816   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -4.2651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0441   -4.2651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6316   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -4.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691   -5.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -6.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -7.1230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9059   -7.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -7.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -8.5520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -1.4073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -2.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1066   -2.1217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691   -2.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2816   -3.5507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1066   -3.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5191   -4.2651    0.0000 C   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  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  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
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 24 26  1  0  0  0  0
 27 26  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0341967

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)OC[C@H](CC)\C=C\C=C\C=C(/C)[C@@H]1OC2=C([C@@H](OC)[C@H]1C)C(=O)NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO5/c1-5-17(13-27-14-24)10-8-6-7-9-15(2)20-16(3)21(26-4)19-18(28-20)11-12-23-22(19)25/h6-12,14,16-17,20-21H,5,13H2,1-4H3,(H,23,25)/b7-6+,10-8+,15-9+/t16-,17+,20-,21-/m0/s1

> <INCHI_KEY>
URCZMVZIQLCTGK-NOAPYTLYSA-N

> <FORMULA>
C22H29NO5

> <MOLECULAR_WEIGHT>
387.476

> <EXACT_MASS>
387.204573038

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.36936668862354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3E,5E,7E)-2-ethyl-8-[(2R,3R,4S)-4-methoxy-3-methyl-5-oxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-2-yl]nona-3,5,7-trien-1-yl formate

> <JCHEM_LOGP>
2.601409734666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.64612815187435

> <JCHEM_PKA_STRONGEST_BASIC>
-2.717742179764438

> <JCHEM_POLAR_SURFACE_AREA>
73.86

> <JCHEM_REFRACTIVITY>
112.24369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3E,5E,7E)-2-ethyl-8-[(2R,3R,4S)-4-methoxy-3-methyl-5-oxo-2H,3H,4H,6H-pyrano[3,2-c]pyridin-2-yl]nona-3,5,7-trien-1-yl formate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-FEB-23         0                                  
HETATM    1  C   UNK     0       9.859  -9.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.089  -7.962   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.549  -7.962   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.779  -9.295   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.549 -10.629   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.239  -9.295   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.469 -10.629   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.929 -10.629   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.159 -11.963   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.619 -11.963   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.151 -13.296   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.691 -13.296   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.461 -14.630   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -4.771 -13.296   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -4.771 -15.964   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.619 -14.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.151 -15.964   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.779  -6.628   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.549  -5.294   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.779  -3.961   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.549  -2.627   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.089  -2.627   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.859  -3.961   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.399  -3.961   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.089  -5.294   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.859  -6.628   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      11.399  -6.628   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      12.169  -7.962   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   27                                                  
CONECT    3    2    4   19                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   20   24   27                                                  
CONECT   27   26    2   28                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₉NO₅

Average Mass

387.4760 Da

Monoisotopic Mass

387.20457 Da

IUPAC Name

(2R,3E,5E,7E)-2-ethyl-8-[(2R,3R,4S)-4-methoxy-3-methyl-5-oxo-2H,3H,4H,5H,6H-pyrano[3,2-c]pyridin-2-yl]nona-3,5,7-trien-1-yl formate

Traditional Name

(2R,3E,5E,7E)-2-ethyl-8-[(2R,3R,4S)-4-methoxy-3-methyl-5-oxo-2H,3H,4H,6H-pyrano[3,2-c]pyridin-2-yl]nona-3,5,7-trien-1-yl formate

CAS Registry Number

Not Available

SMILES

[H]C(=O)OC[C@H](CC)\C=C\C=C\C=C(/C)[C@@H]1OC2=C([C@@H](OC)[C@H]1C)C(=O)NC=C2

InChI Identifier

InChI=1S/C22H29NO5/c1-5-17(13-27-14-24)10-8-6-7-9-15(2)20-16(3)21(26-4)19-18(28-20)11-12-23-22(19)25/h6-12,14,16-17,20-21H,5,13H2,1-4H3,(H,23,25)/b7-6+,10-8+,15-9+/t16-,17+,20-,21-/m0/s1

InChI Key

URCZMVZIQLCTGK-NOAPYTLYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 800 MHz, CD3OD, experimental)	2423281602@qq.com	Wuhan university	Chen Weichen	2024-11-13	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus aculeatinus		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	2.6	ChemAxon
pKa (Strongest Acidic)	10.65	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	73.86 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	112.24 m³·mol⁻¹	ChemAxon
Polarizability	43.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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 Aculeapyridone K (NP0341967)

MOL for NP0341967 (Aculeapyridone K)

3D MOL for NP0341967 (Aculeapyridone K)

3D SDF for NP0341967 (Aculeapyridone K)

3D-SDF for NP0341967 (Aculeapyridone K)

PDB for NP0341967 (Aculeapyridone K)

3D PDB for NP0341967 (Aculeapyridone K)

SMILES for NP0341967 (Aculeapyridone K)

INCHI for NP0341967 (Aculeapyridone K)

Structure for NP0341967 (Aculeapyridone K)

3D Structure for NP0341967 (Aculeapyridone K)