NP-MRD: Showing NP-Card for Physalolactone B 3-glucoside (NP0335705)

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Record Information

Version

2.0

Created at

2024-09-11 02:50:38 UTC

Updated at

2024-09-11 02:50:38 UTC

NP-MRD ID

NP0335705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Physalolactone B 3-glucoside

Description

Based on a literature review very few articles have been published on Physalolactone B 3-glucoside.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262305222D          

 47 52  0  0  0  0            999 V2000
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
 20  7  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 33 31  1  0  0  0  0
 34  4  1  0  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36  6  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 38 19  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  2  0  0  0  0
 43 36  1  0  0  0  0
 44 19  1  0  0  0  0
 44 27  1  0  0  0  0
 45 21  1  0  0  0  0
 45 33  1  0  0  0  0
 46 25  1  0  0  0  0
 46 33  1  0  0  0  0
 47 28  1  0  0  0  0
 47 32  1  0  0  0  0
M  END


  Mrv2104 05262305222D          

 47 52  0  0  0  0            999 V2000
    7.9411    2.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235    3.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3228    1.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9452    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902   -0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190    1.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4311    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175    2.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -0.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0946   -1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1238    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8129    3.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7433    2.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2825   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    2.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507   -2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957    3.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629    0.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    0.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3749   -2.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0689    2.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -2.9816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4067   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    4.4489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6425    2.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    0.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893    3.0334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  2  0  0  0  0
 19  3  1  0  0  0  0
 20  7  2  0  0  0  0
 20 14  1  0  0  0  0
 21 14  1  0  0  0  0
 21 15  1  0  0  0  0
 22  8  1  0  0  0  0
 23  9  1  0  0  0  0
 23 22  1  0  0  0  0
 24 11  1  0  0  0  0
 24 22  1  0  0  0  0
 25 16  1  0  0  0  0
 26 10  1  0  0  0  0
 27 15  1  0  0  0  0
 28 13  1  0  0  0  0
 29 25  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  1  0  0  0  0
 33 31  1  0  0  0  0
 34  4  1  0  0  0  0
 34 12  1  0  0  0  0
 34 23  1  0  0  0  0
 34 26  1  0  0  0  0
 35  5  1  0  0  0  0
 35 20  1  0  0  0  0
 35 24  1  0  0  0  0
 35 27  1  0  0  0  0
 36  6  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 16  1  0  0  0  0
 38 19  2  0  0  0  0
 39 29  1  0  0  0  0
 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  2  0  0  0  0
 43 36  1  0  0  0  0
 44 19  1  0  0  0  0
 44 27  1  0  0  0  0
 45 21  1  0  0  0  0
 45 33  1  0  0  0  0
 46 25  1  0  0  0  0
 46 33  1  0  0  0  0
 47 28  1  0  0  0  0
 47 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3

> <INCHI_KEY>
OWQMNZPAYJJMMA-UHFFFAOYNA-N

> <FORMULA>
C36H54O11

> <MOLECULAR_WEIGHT>
662.817

> <EXACT_MASS>
662.366612559

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.99230416607995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl acetate

> <JCHEM_LOGP>
2.0167417376666665

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.11062197785514

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19906985602185

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835428925015

> <JCHEM_POLAR_SURFACE_AREA>
172.20999999999995

> <JCHEM_REFRACTIVITY>
170.05380000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      14.823   5.030   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.663   7.883   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.911   6.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.069   3.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.373   2.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.098   2.075   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.319  -1.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.835  -1.314   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.090  -0.539   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   0.325   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.889   2.761   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.405   3.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.353   4.025   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.811  -0.678   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.341   1.947   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.777  -3.211   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.298   5.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.717   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.387   4.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.326  -0.407   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.182   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.358   0.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.874   0.406   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.366   1.312   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.261  -2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.937   1.804   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.857   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.827   4.236   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.268  -4.117   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.752  -3.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.229  -2.398   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.192   6.878   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.222  -1.221   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.397   1.854   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.850   1.041   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.882   3.020   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.300  -4.659   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.129   4.573   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -3.791  -5.566   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.759  -5.024   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.287  -2.127   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      10.612   8.305   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.666   3.965   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       2.380   3.667   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -1.698   0.228   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -3.737  -1.492   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      10.247   5.662   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7    8   20                                                       
CONECT    8    7   22                                                       
CONECT    9   10   23                                                       
CONECT   10    9   26                                                       
CONECT   11   12   24                                                       
CONECT   12   11   34                                                       
CONECT   13   17   28                                                       
CONECT   14   20   21                                                       
CONECT   15   21   27                                                       
CONECT   16   25   37                                                       
CONECT   17    1   13   18                                                  
CONECT   18    2   17   32                                                  
CONECT   19    3   38   44                                                  
CONECT   20    7   14   35                                                  
CONECT   21   14   15   45                                                  
CONECT   22    8   23   24                                                  
CONECT   23    9   22   34                                                  
CONECT   24   11   22   35                                                  
CONECT   25   16   29   46                                                  
CONECT   26   10   34   36                                                  
CONECT   27   15   35   44                                                  
CONECT   28   13   36   47                                                  
CONECT   29   25   30   39                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   33   41                                                  
CONECT   32   18   42   47                                                  
CONECT   33   31   45   46                                                  
CONECT   34    4   12   23   26                                             
CONECT   35    5   20   24   27                                             
CONECT   36    6   26   28   43                                             
CONECT   37   16                                                            
CONECT   38   19                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   36                                                            
CONECT   44   19   27                                                       
CONECT   45   21   33                                                       
CONECT   46   25   33                                                       
CONECT   47   28   32                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₄O₁₁

Average Mass

662.8170 Da

Monoisotopic Mass

662.36661 Da

IUPAC Name

1-[1-(4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)-1-hydroxyethyl]-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9-yl acetate

Traditional Name

1-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1CC(CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C36H54O11/c1-17-13-28(47-32(42)18(17)2)36(6,43)26-10-9-23-22-8-7-20-14-21(45-33-31(41)30(40)29(39)25(16-37)46-33)15-27(44-19(3)38)35(20,5)24(22)11-12-34(23,26)4/h7,21-31,33,37,39-41,43H,8-16H2,1-6H3

InChI Key

OWQMNZPAYJJMMA-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

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
logP	2.02	ChemAxon
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	170.05 m³·mol⁻¹	ChemAxon
Polarizability	72.99 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Physalolactone B 3-glucoside (NP0335705)

MOL for NP0335705 (Physalolactone B 3-glucoside)

3D MOL for NP0335705 (Physalolactone B 3-glucoside)

3D SDF for NP0335705 (Physalolactone B 3-glucoside)

3D-SDF for NP0335705 (Physalolactone B 3-glucoside)

PDB for NP0335705 (Physalolactone B 3-glucoside)

3D PDB for NP0335705 (Physalolactone B 3-glucoside)

SMILES for NP0335705 (Physalolactone B 3-glucoside)

INCHI for NP0335705 (Physalolactone B 3-glucoside)

Structure for NP0335705 (Physalolactone B 3-glucoside)

3D Structure for NP0335705 (Physalolactone B 3-glucoside)