NP-MRD: Showing NP-Card for 2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione (NP0352090)

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Record Information

Version

2.0

Created at

2026-01-07 15:08:43 UTC

Updated at

2026-04-24 16:35:35 UTC

NP-MRD ID

NP0352090

Natural Product DOI

https://doi.org/10.57994/5173

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02052312252D          

 26 29  0  0  1  0            999 V2000
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0647    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2251   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END


  Mrv2104 02052312252D          

 26 29  0  0  1  0            999 V2000
    6.1154    0.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1449   -0.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0647    0.8802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2251   -0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7946   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9058    0.7243    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
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
  2 14  1  0  0  0  0
  7 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0352090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CCC(=O)O[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)[C@H](O)C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O4/c1-18-10-16(21)15(20)9-11(18)3-4-12-13(18)7-8-19(2)14(12)5-6-17(22)23-19/h3-4,9,12-14,16,21H,5-8,10H2,1-2H3/t12-,13+,14+,16-,18+,19+/m1/s1

> <INCHI_KEY>
RSJRFTMGODGAKZ-YZEGWXMTSA-N

> <FORMULA>
C19H24O4

> <MOLECULAR_WEIGHT>
316.397

> <EXACT_MASS>
316.167459253

$$$$

HEADER    PROTEIN                                 05-FEB-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-FEB-23         0                                  
HETATM    1  O   UNK     0      11.415   0.188   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       5.870  -0.103   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0       3.854   1.643   0.000  0.00  0.00           H+0
HETATM   10  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.887  -1.849   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.895  -0.685   0.000  0.00  0.00           O+0
HETATM   15  H   UNK     0       6.375   2.516   0.000  0.00  0.00           H+0
HETATM   16  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.350   3.098   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.342   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.350  -0.976   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.683  -1.558   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.691   1.352   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   12                                             
CONECT    6    5                                                            
CONECT    7    5    8   15   16                                             
CONECT    8    7    9   10   19                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    5   13   14                                             
CONECT   13   12                                                            
CONECT   14   12    2                                                       
CONECT   15    7                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18    8   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22                                                            
CONECT   24   18   25                                                       
CONECT   25   24   22   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₄

Average Mass

316.3970 Da

Monoisotopic Mass

316.16746 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=O)O[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C=CC2=CC(=O)[C@H](O)C[C@]12C

InChI Identifier

InChI=1S/C19H24O4/c1-18-10-16(21)15(20)9-11(18)3-4-12-13(18)7-8-19(2)14(12)5-6-17(22)23-19/h3-4,9,12-14,16,21H,5-8,10H2,1-2H3/t12-,13+,14+,16-,18+,19+/m1/s1

InChI Key

RSJRFTMGODGAKZ-YZEGWXMTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	University of Basel	Olivier Potterat	2026-01-07	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	University of Basel	Olivier Potterat	2026-01-07	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	University of Basel	Olivier Potterat	2026-01-07	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	University of Basel	Olivier Potterat	2026-01-07	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	University of Basel	Olivier Potterat	2026-01-07	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Cryptolepis decidua		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: 10.1021/acs.jnatprod.6c00033

Showing NP-Card for 2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione (NP0352090)

MOL for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

3D MOL for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

3D SDF for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

3D-SDF for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

PDB for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

3D PDB for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

SMILES for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

INCHI for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

Structure for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)

3D Structure for NP0352090 (2α-Hydroxy-D-homo-17a-oxaandrosta-4,6-diene-3,17-dione)