NP-MRD: Showing NP-Card for Artopithecin A (NP0351603)

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Record Information

Version

2.0

Created at

2025-09-30 18:03:27 UTC

Updated at

2025-10-01 01:00:47 UTC

NP-MRD ID

NP0351603

Natural Product DOI

https://doi.org/10.57994/4661

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Artopithecin A

Description

Artopithecin A was first documented in 2025 (PMID: 40967480).

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04062311152D          

 24 26  0  0  0  0            999 V2000
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  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  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 12 24  2  0  0  0  0
  2 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0351603

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-14(21)10-18(16)22)20-8-13-5-6-15(23-3)11-19(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3

> <INCHI_KEY>
QIONKOSKLLYOJM-UHFFFAOYSA-N

> <FORMULA>
C20H20O4

> <MOLECULAR_WEIGHT>
324.376

> <EXACT_MASS>
324.136159124

$$$$

HEADER    PROTEIN                                 06-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-23         0                                  
HETATM    1  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.400   1.365   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.320   1.365   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.090   2.698   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.320   4.032   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.220   4.032   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.090   5.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126  -2.549   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   24                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13   24                                                  
CONECT   13   12   14   23                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   15   23                                                  
CONECT   23   22   13                                                       
CONECT   24   12    2                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₄

Average Mass

324.3760 Da

Monoisotopic Mass

324.13616 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C=C(OC2=C1)C1=CC(O)=CC(O)=C1CC=C(C)C

InChI Identifier

InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-14(21)10-18(16)22)20-8-13-5-6-15(23-3)11-19(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3

InChI Key

QIONKOSKLLYOJM-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 601 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, CD3OD, experimental)	mate.erdelyi@kemi.uu.se	Uppsala University	Mate Erdelyi	2025-09-30	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Morus mesozygia		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

External Links

Not Available

References

General References

DOI: 10.1016/j.fitote.2025.106871

Showing NP-Card for Artopithecin A (NP0351603)

MOL for NP0351603 (Artopithecin A)

3D MOL for NP0351603 (Artopithecin A)

3D SDF for NP0351603 (Artopithecin A)

3D-SDF for NP0351603 (Artopithecin A)

PDB for NP0351603 (Artopithecin A)

3D PDB for NP0351603 (Artopithecin A)

SMILES for NP0351603 (Artopithecin A)

INCHI for NP0351603 (Artopithecin A)

Structure for NP0351603 (Artopithecin A)

3D Structure for NP0351603 (Artopithecin A)