NP-MRD: Showing NP-Card for (1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate (NP0197541)

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Record Information

Version

2.0

Created at

2022-09-04 15:49:22 UTC

Updated at

2022-09-04 15:49:23 UTC

NP-MRD ID

NP0197541

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate

Description

16Beta-Acetoxyscillirubroside 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. (1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate is found in Drimia maritima. Based on a literature review very few articles have been published on 16beta-Acetoxyscillirubroside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042217492D          

 44 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309042217492D          

 44 49  0  0  1  0            999 V2000
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    2.8390   -1.6970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6744   -0.8310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852   -3.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 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  1  1  0  0  0
 17 16  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  1  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
  5 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 38 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0197541

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)O[C@H]1C[C@@]2(O)[C@](C)(CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@@]23O)[C@H]1C1=COC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O12/c1-16(34)42-20-13-32(40)30(3,24(20)17-4-5-23(35)41-15-17)10-8-22-29(2)9-7-19(12-18(29)6-11-31(22,32)39)43-28-27(38)26(37)25(36)21(14-33)44-28/h4-5,12,15,19-22,24-28,33,36-40H,6-11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1

> <INCHI_KEY>
IEIPZMSLLOZXOG-OZQFNMKHSA-N

> <FORMULA>
C32H44O12

> <MOLECULAR_WEIGHT>
620.692

> <EXACT_MASS>
620.283276857

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
65.09109785634777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,10S,11R,13S,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

> <JCHEM_LOGP>
-0.687571861000002

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.869451838041048

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.150061795037818

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810836832070953

> <JCHEM_POLAR_SURFACE_AREA>
192.44

> <JCHEM_REFRACTIVITY>
153.67250000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,10S,11R,13S,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

> <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       4.757  -0.136   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.580  -1.129   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.132  -0.605   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.851  -2.645   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.725  -1.551   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.372  -6.061   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.892  -8.295   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.947  -9.510   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   35                                             
CONECT    8    7                                                            
CONECT    9    7   10   11   32                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   17   27                                                  
CONECT   27   26                                                            
CONECT   28   15   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   13   31   32                                             
CONECT   31   30                                                            
CONECT   32   30    9   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34    7   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    5   38                                                  
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Value	Source
16b-Acetoxyscillirubroside	Generator
16Β-acetoxyscillirubroside	Generator

Chemical Formula

C₃₂H₄₄O₁₂

Average Mass

620.6920 Da

Monoisotopic Mass

620.28328 Da

IUPAC Name

(1R,2R,5S,10S,11R,13S,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(2-oxo-2H-pyran-5-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

Traditional Name

(1R,2R,5S,10S,11R,13S,14S,15R)-10,11-dihydroxy-2,15-dimethyl-14-(6-oxopyran-3-yl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-13-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@H]1C[C@@]2(O)[C@](C)(CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C4CC[C@@]23O)[C@H]1C1=COC(=O)C=C1

InChI Identifier

InChI=1S/C32H44O12/c1-16(34)42-20-13-32(40)30(3,24(20)17-4-5-23(35)41-15-17)10-8-22-29(2)9-7-19(12-18(29)6-11-31(22,32)39)43-28-27(38)26(37)25(36)21(14-33)44-28/h4-5,12,15,19-22,24-28,33,36-40H,6-11,13-14H2,1-3H3/t19-,20-,21+,22+,24-,25+,26-,27+,28+,29-,30+,31-,32+/m0/s1

InChI Key

IEIPZMSLLOZXOG-OZQFNMKHSA-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
Drimia maritima	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
Steroid ester
14-hydroxysteroid
Hydroxysteroid
Delta-4-steroid
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Pyranone
Pyran
Monosaccharide
Oxane
Tertiary alcohol
Cyclic alcohol
Heteroaromatic compound
Carboxylic acid ester
Secondary alcohol
Lactone
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Polyol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Alcohol
Carbonyl group
Organic oxygen compound
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	-0.69	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	153.67 m³·mol⁻¹	ChemAxon
Polarizability	65.09 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	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

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

101985992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate (NP0197541)

MOL for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D MOL for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D SDF for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D-SDF for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

PDB for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D PDB for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

SMILES for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

INCHI for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

Structure for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)

3D Structure for NP0197541 ((1r,2s,3ar,3bs,7s,9ar,9br,11ar)-3a,3b-dihydroxy-9a,11a-dimethyl-1-(6-oxopyran-3-yl)-7-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,4h,5h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-yl acetate)