NP-MRD: Showing NP-Card for 7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0322113)

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Record Information

Version

2.0

Created at

2022-09-12 00:42:01 UTC

Updated at

2022-09-12 00:42:01 UTC

NP-MRD ID

NP0322113

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde

Description

AC1Q6ASP belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative. 7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde is found in Bowiea volubilis. AC1Q6ASP is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161516582D          

 42 47  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004161516582D          

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    1.5266   -1.9173    0.0000 C   0  0  0  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  0  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  0  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  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
    5.7927   -2.5812    0.0000 O   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  0  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  0  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  0  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
    5.2939   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9830   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    0.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3066    0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    1.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -0.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -3.7596    0.0000 C   0  0  0  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
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  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
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 14 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 11 33  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 34 40  1  0  0  0  0
  9 41  1  0  0  0  0
  3 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0322113

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(C)OC(OC2CCC3(C=O)C4CCC5(C)C(C(O)CC5(O)C4CCC3(O)C2)C2=COC(=O)C=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C31H44O11/c1-16-24(35)26(39-3)25(36)27(41-16)42-18-6-10-29(15-32)19-7-9-28(2)23(17-4-5-22(34)40-14-17)21(33)13-31(28,38)20(19)8-11-30(29,37)12-18/h4-5,14-16,18-21,23-27,33,35-38H,6-13H2,1-3H3

> <INCHI_KEY>
WBLWPDVHNATWAH-UHFFFAOYSA-N

> <FORMULA>
C31H44O11

> <MOLECULAR_WEIGHT>
592.682

> <EXACT_MASS>
592.288362237

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
63.14195112831673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7,11,13-trihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
-0.3846138990000003

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.180089512533069

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.281178348753068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9057798718150805

> <JCHEM_POLAR_SURFACE_AREA>
172.21

> <JCHEM_REFRACTIVITY>
147.93470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7,11,13-trihydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         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       9.365  -4.295   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.813  -4.818   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.090  -5.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.874  -4.214   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.505  -5.709   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       5.358  -4.485   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.835  -5.934   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.319  -6.205   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.326  -5.027   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.803  -6.476   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.810  -5.298   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.882  -1.600   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.302  -0.173   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.247   1.042   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      11.772   0.832   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      12.717   2.047   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.353  -0.595   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.407  -1.811   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.229  -7.018   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.287  -6.747   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   41                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   41                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   33                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   17   31                                             
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22   26                                             
CONECT   21   20                                                            
CONECT   22   20   23   34                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   20   27   28                                             
CONECT   27   26                                                            
CONECT   28   26   17   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   14   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   11                                                       
CONECT   34   22   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   34                                                       
CONECT   41    9    3   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₄₄O₁₁

Average Mass

592.6820 Da

Monoisotopic Mass

592.28836 Da

IUPAC Name

5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7,11,13-trihydroxy-15-methyl-14-(2-oxo-2H-pyran-5-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

Traditional Name

5-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-7,11,13-trihydroxy-15-methyl-14-(6-oxopyran-3-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecane-2-carbaldehyde

CAS Registry Number

Not Available

SMILES

COC1C(O)C(C)OC(OC2CCC3(C=O)C4CCC5(C)C(C(O)CC5(O)C4CCC3(O)C2)C2=COC(=O)C=C2)C1O

InChI Identifier

InChI=1S/C31H44O11/c1-16-24(35)26(39-3)25(36)27(41-16)42-18-6-10-29(15-32)19-7-9-28(2)23(17-4-5-22(34)40-14-17)21(33)13-31(28,38)20(19)8-11-30(29,37)12-18/h4-5,14-16,18-21,23-27,33,35-38H,6-13H2,1-3H3

InChI Key

WBLWPDVHNATWAH-UHFFFAOYSA-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
Bowiea volubilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bufanolides and derivatives. These are steroid lactones containing a pyran-2-one moiety linked to the C17 atom of a cyclopenta[a]phenanthrene derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Bufanolides and derivatives

Alternative Parents

Substituents

Bufanolide-skeleton
Steroidal glycoside
19-oxosteroid
Hydroxysteroid
Oxosteroid
5-hydroxysteroid
16-hydroxysteroid
14-hydroxysteroid
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Pyranone
Pyran
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Secondary alcohol
Lactone
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Organic oxide
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	-0.15	ALOGPS
logP	-0.38	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	147.93 m³·mol⁻¹	ChemAxon
Polarizability	63.14 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	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

120755

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde (NP0322113)

MOL for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D MOL for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D SDF for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D-SDF for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

PDB for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D PDB for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

SMILES for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

INCHI for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

Structure for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)

3D Structure for NP0322113 (7-[(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-2,3a,5a-trihydroxy-11a-methyl-1-(6-oxopyran-3-yl)-dodecahydro-1h-cyclopenta[a]phenanthrene-9a-carbaldehyde)