NP-MRD: Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one (NP0204672)

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Record Information

Version

2.0

Created at

2022-09-05 00:23:42 UTC

Updated at

2022-09-05 00:23:42 UTC

NP-MRD ID

NP0204672

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one

Description

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosane-22,2'-[1,3]thiazole]-4-one 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. (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one is found in Asclepias eriocarpa. Based on a literature review very few articles have been published on (1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]Hexacosane-22,2'-[1,3]thiazole]-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052202232D          

 43 51  0  0  1  0            999 V2000
    6.6101    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052202232D          

 43 51  0  0  1  0            999 V2000
    6.6101    2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6699    0.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8892    0.7135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4504    0.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2392   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407    0.3667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2679    1.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8662    0.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872    0.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.5324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0852    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3045    0.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    1.5418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5238    0.7324    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1451    0.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2569    0.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.3437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.0085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1214    0.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.9100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0991    0.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -1.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0776   -0.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441    1.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188    1.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9024    2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.0846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5594    2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2213    2.8941    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0020    3.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    2.6180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4040    2.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0253    2.3418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8060    2.6085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273    2.0657    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2081    2.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 16 34  1  1  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 37  1  1  0  0  0
 14 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 40 41  1  1  0  0  0
 42 41  1  6  0  0  0
  9 42  1  0  0  0  0
 42 43  1  0  0  0  0
  2 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0204672

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@]2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1

> <INCHI_KEY>
BGKAKFOJZRBENJ-ADQNCTGXSA-N

> <FORMULA>
C31H39NO10S

> <MOLECULAR_WEIGHT>
617.71

> <EXACT_MASS>
617.229467634

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.65814859234315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2,5-dihydrofuran-3-yl)-5'H-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-22,2'-[1,3]thiazole]-4-one

> <JCHEM_LOGP>
1.731884446333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.177373404881006

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.085828417606939

> <JCHEM_PKA_STRONGEST_BASIC>
2.0579910302828988

> <JCHEM_POLAR_SURFACE_AREA>
156.64

> <JCHEM_REFRACTIVITY>
149.87489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-5'H-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-22,2'-[1,3]thiazole]-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.339   3.838   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.881   3.341   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.584   1.830   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127   1.332   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.174   0.203   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       9.424  -1.142   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.913  -0.845   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0       7.729   0.684   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       7.967   2.345   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.217   1.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.509   1.847   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.350   2.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.892   2.363   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.733   3.376   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.435   1.865   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.275   2.878   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.978   1.367   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.137   0.354   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.480   0.869   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.777  -0.642   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.639   1.883   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.093   0.411   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.168   1.699   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.918   0.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.271  -1.044   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.400  -2.091   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.216  -3.620   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -5.745  -1.341   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -5.447   0.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.816   3.096   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.687   4.143   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.342   3.394   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.685   4.895   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.116   3.891   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.044   4.904   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       0.413   5.402   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.870   5.900   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.030   4.887   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.488   5.385   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.647   4.371   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.105   4.869   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.264   3.856   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.722   4.354   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8    9                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4                                                       
CONECT    9    4   10   11   42                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   38                                             
CONECT   15   14                                                            
CONECT   16   14   17   34                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23   32                                             
CONECT   22   21                                                            
CONECT   23   21   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   24                                                       
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   21   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   16   35   36                                             
CONECT   35   34   36                                                       
CONECT   36   35   34   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   14   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   12   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41    9   43                                                  
CONECT   43   42    2                                                       
MASTER        0    0    0    0    0    0    0    0   43    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₉NO₁₀S

Average Mass

617.7100 Da

Monoisotopic Mass

617.22947 Da

IUPAC Name

Traditional Name

(1S,2S,3S,5R,6R,9R,10R,12S,14R,16R,18S,20R,22S,23R,25R)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2H-furan-3-yl)-5'H-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0^{2,10}.0^{5,9}.0^{10,12}.0^{16,25}.0^{18,23}]hexacosane-22,2'-[1,3]thiazole]-4-one

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@]2(SCC=N2)[C@]2(O)O[C@@H]3C[C@@]4(C)[C@@H](C[C@@H]5O[C@]55[C@@H]4[C@H](O)C(=O)[C@]4(C)[C@H](CC[C@]54O)C4=CC(=O)OC4)C[C@H]3O[C@@H]2O1

InChI Identifier

InChI=1S/C31H39NO10S/c1-14-11-29(32-6-7-43-29)31(37)25(39-14)40-18-9-16-10-20-30(42-20)23(26(16,2)12-19(18)41-31)22(34)24(35)27(3)17(4-5-28(27,30)36)15-8-21(33)38-13-15/h6,8,14,16-20,22-23,25,34,36-37H,4-5,7,9-13H2,1-3H3/t14-,16-,17-,18-,19-,20+,22+,23-,25+,26+,27+,28-,29+,30+,31-/m1/s1

InChI Key

BGKAKFOJZRBENJ-ADQNCTGXSA-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
Asclepias eriocarpa	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
Oxepane
Para-dioxane
2-furanone
Oxane
Cyclic alcohol
Dihydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Meta-thiazoline
Tertiary alcohol
Carboxylic acid ester
Hemiacetal
Ketone
Lactone
Secondary alcohol
Acetal
Carboxylic acid derivative
Dialkyl ether
Oxacycle
Oxirane
Ether
Azacycle
Organoheterocyclic compound
Dialkylthioether
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Thioether
Polyol
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Imine
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Alcohol
Organic oxygen compound
Carbonyl group
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	1.73	ChemAxon
pKa (Strongest Acidic)	7.09	ChemAxon
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	156.64 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	149.87 m³·mol⁻¹	ChemAxon
Polarizability	63.66 Å³	ChemAxon
Number of Rings	9	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

162901184

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one (NP0204672)

MOL for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

3D MOL for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

3D SDF for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

3D-SDF for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

PDB for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

3D PDB for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

SMILES for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

INCHI for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

Structure for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)

3D Structure for NP0204672 ((1s,2s,3s,5r,6r,9r,10r,12s,14r,16r,18s,20r,22s,23r,25r)-3,9,23-trihydroxy-1,5,20-trimethyl-6-(5-oxo-2h-furan-3-yl)-5'h-11,17,19,24-tetraoxaspiro[heptacyclo[12.12.0.0²,¹⁰.0⁵,⁹.0¹⁰,¹².0¹⁶,²⁵.0¹⁸,²³]hexacosane-22,2'-[1,3]thiazol]-4-one)