NP-MRD: Showing NP-Card for (1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0185071)

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Record Information

Version

2.0

Created at

2022-09-04 00:22:22 UTC

Updated at

2022-09-04 00:22:22 UTC

NP-MRD ID

NP0185071

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

Mansonin belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety. Thus, mansonin is considered to be a sterol. (1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Streblus asper. (1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde was first documented in 2018 (PMID: 35540977). Based on a literature review a small amount of articles have been published on Mansonin (PMID: 30908969) (PMID: 34396756).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202222D          

 41 46  0  0  1  0            999 V2000
   -0.6870   -5.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -5.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
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  9 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309042202222D          

 41 46  0  0  1  0            999 V2000
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   -2.0022   -3.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.1289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9098   -2.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976   -2.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1827   -1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266   -1.9173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8069   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751   -0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.7721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6190   -0.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -1.4816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -1.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -0.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7742    1.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -0.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1184   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168   -2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826   -2.2576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4850   -3.0585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.4028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5902   -3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -3.3239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -2.6932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9660   -3.4691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -2.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1539   -3.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -4.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  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  1  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 22 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 17 33  1  0  0  0  0
 33 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 14 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 11 38  1  0  0  0  0
  9 39  1  0  0  0  0
  3 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0185071

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O)[C@@H]1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24-,25+,26-,27+,28-,29+,30+,31+/m1/s1

> <INCHI_KEY>
BGGIZHKHJBQRTI-VTYGAKHASA-N

> <FORMULA>
C31H46O10

> <MOLECULAR_WEIGHT>
578.699

> <EXACT_MASS>
578.309097681

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.20918484984865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_LOGP>
1.4306644909999986

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.086709976802592

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.1826356464857195

> <JCHEM_PKA_STRONGEST_BASIC>
0.2690020058926613

> <JCHEM_POLAR_SURFACE_AREA>
140.98

> <JCHEM_REFRACTIVITY>
146.28889999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.282 -11.092   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.759  -9.644   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.752  -8.466   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.268  -8.737   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.791 -10.186   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -4.261  -7.560   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.777  -7.831   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.737  -6.112   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.221  -5.841   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.698  -4.392   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.182  -4.121   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.341  -2.673   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.857  -2.402   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.850  -3.579   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.373  -2.131   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.380  -0.953   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.366  -3.308   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.889  -1.859   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.405  -1.588   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.398  -2.766   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.069  -1.380   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.937  -2.816   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.454  -0.121   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.728   0.744   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      10.779   2.283   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      11.944  -0.202   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      11.421  -1.650   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.280  -7.924   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   39                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   38                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17   36                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   31                                             
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   23                                                       
CONECT   29   22   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   20   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   17   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   14   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   11                                                       
CONECT   39    9    3   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   92    0
END

View in JSmol

Synonyms

Value	Source
Mansonine	MeSH

Chemical Formula

C₃₁H₄₆O₁₀

Average Mass

578.6990 Da

Monoisotopic Mass

578.30910 Da

IUPAC Name

(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

Traditional Name

(1S,2S,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

CO[C@H]1[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@H](CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O)[C@@H]1OC

InChI Identifier

InChI=1S/C31H46O10/c1-17-24(34)25(37-3)26(38-4)27(40-17)41-19-5-10-29(16-32)21-6-9-28(2)20(18-13-23(33)39-15-18)8-12-31(28,36)22(21)7-11-30(29,35)14-19/h13,16-17,19-22,24-27,34-36H,5-12,14-15H2,1-4H3/t17-,19+,20-,21+,22-,24-,25+,26-,27+,28-,29+,30+,31+/m1/s1

InChI Key

BGGIZHKHJBQRTI-VTYGAKHASA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streblus asper	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cardenolide glycosides and derivatives. Cardenolide glycosides and derivatives are compounds containing a carbohydrate glycosidically bound to the cardenolide moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Cardenolide glycosides and derivatives

Alternative Parents

Substituents

Cardanolide-glycoside
Steroidal glycoside
19-oxosteroid
14-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Oxosteroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
2-furanone
Monosaccharide
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Dialkyl ether
Ether
Oxacycle
Organic oxygen compound
Organic oxide
Organooxygen compound
Aldehyde
Alcohol
Carbonyl group
Hydrocarbon derivative
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.43	ChemAxon
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.27	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	140.98 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.29 m³·mol⁻¹	ChemAxon
Polarizability	62.21 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

23338885

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15560101

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bai Y, Zhu W, Xu Y, Xie Z, Akihisa T, Manosroi J, Sun H, Feng F, Liu W, Zhang J: Characterization, quantitation, similarity evaluation and combination with Na(+),K(+)-ATPase of cardiac glycosides from Streblus asper. Bioorg Chem. 2019 Jun;87:265-275. doi: 10.1016/j.bioorg.2019.03.049. Epub 2019 Mar 19. [PubMed:30908969 ]
Luo J, Wu ZL, Huang XJ, Zhang XQ, Fan CL, Ye WC, Wang Y: [Two new pyranonaphthoquinones from Mansoa alliacea]. Zhongguo Zhong Yao Za Zhi. 2021 Jul;46(13):3364-3367. doi: 10.19540/j.cnki.cjcmm.20210317.201. [PubMed:34396756 ]
Miao D, Zhang T, Xu J, Ma C, Liu W, Kikuchi T, Akihisa T, Abe M, Feng F, Zhang J: Three new cardiac glycosides obtained from the roots of Streblus asper Lour. and their cytotoxic and melanogenesis-inhibitory activities. RSC Adv. 2018 May 29;8(35):19570-19579. doi: 10.1039/c8ra00733k. eCollection 2018 May 25. [PubMed:35540977 ]
LOTUS database [Link]

Showing NP-Card for (1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0185071)

MOL for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0185071 ((1r,3as,3br,5as,7s,9as,9bs,11ar)-3a,5a-dihydroxy-7-{[(2r,3r,4s,5r,6r)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}-11a-methyl-1-(5-oxo-2h-furan-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)